NP-MRD: Showing NP-Card for Etrogol (NP0004713)

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Record Information

Version

2.0

Created at

2020-12-09 02:08:21 UTC

Updated at

2021-07-15 16:49:56 UTC

NP-MRD ID

NP0004713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Etrogol

Provided By

NPAtlas

Description

Etrogol belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. Etrogol is found in Citrus medica and Pithomyces sp.. Based on a literature review very few articles have been published on Etrogol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 33 33  0  0  0  0            999 V2000
    4.6061    1.1749    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.0501    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1571   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    0.1703   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.9312   -1.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9689   -1.4057   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.8275   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.4466   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.9932   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.2094    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.7433    1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0742    0.4828   -0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3039    0.9965    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.0885    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.6042    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1039    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.1601    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    2.1444    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.0975    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.1708   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -1.1344    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.0800   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.7180   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.5514   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.1064   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.9982   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    0.2914    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.8392    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.9570   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -0.6058   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141    1.6576   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.7012    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.6119    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.6061    1.1749    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.0501    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1571   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    0.1703   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.9312   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -1.4057   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.8275   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.4466   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.9932   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.2094    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.7433    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.4828   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039    0.9965    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.0885    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.6042    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1039    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.1601    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    2.1444    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.0975    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.1708   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -1.1344    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.0800   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.7180   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.5514   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.1064   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.9982   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    0.2914    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.8392    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.9570   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -0.6058   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141    1.6576   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.7012    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.6119    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv1652306242118083D          

 33 33  0  0  0  0            999 V2000
    4.6061    1.1749    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.0501    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1571   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    0.1703   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.9312   -1.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9689   -1.4057   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.8275   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.4466   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.9932   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.2094    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.7433    1.0314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0742    0.4828   -0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3039    0.9965    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.0885    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.6042    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1039    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.1601    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    2.1444    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.0975    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.1708   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -1.1344    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.0800   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.7180   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.5514   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.1064   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.9982   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    0.2914    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.8392    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.9570   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -0.6058   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141    1.6576   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.7012    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.6119    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3

> <INCHI_KEY>
IBVFUNAQXWFZQB-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.313497492686622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-ol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.6981320776666666

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.906567978296483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.402267166293118

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
63.21030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.6061    1.1749    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.0501    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1571   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    0.1703   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.9312   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -1.4057   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.8275   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.4466   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.9932   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.2094    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.7433    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.4828   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039    0.9965    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.0885    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.6042    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1039    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.1601    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    2.1444    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.0975    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.1708   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -1.1344    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.0800   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.7180   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.5514   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.1064   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.9982   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    0.2914    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.8392    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.9570   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -0.6058   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141    1.6576   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.7012    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.6119    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.606   1.175   0.918  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.981   0.050   0.167  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.789  -1.157  -0.067  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.716   0.170  -0.268  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.089  -0.931  -1.009  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.969  -1.406  -0.376  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.216  -0.828  -0.072  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.576   0.447  -0.375  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.820   0.993  -0.030  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.723   0.209   0.645  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.053   0.743   1.031  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.074   0.483  -0.085  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.304   0.997   0.314  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.396  -1.089   0.970  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.152  -1.604   0.614  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.351   1.104   2.002  0.00  0.00           H+0
HETATM   17  H   UNK     0       5.702   1.160   0.782  0.00  0.00           H+0
HETATM   18  H   UNK     0       4.210   2.144   0.517  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.246  -2.098   0.154  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.096  -1.171  -1.150  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.697  -1.134   0.554  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.207   1.080  -0.052  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.839  -1.718  -1.265  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.767  -0.551  -2.024  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.078   1.106  -0.913  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.096   1.998  -0.272  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.429   0.291   1.972  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.985   1.839   1.231  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.756   0.957  -1.018  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.141  -0.606  -0.224  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.614   1.658  -0.342  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.120  -1.701   1.505  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.886  -2.612   0.862  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   19   20   21                                             
CONECT    4    2    5   22                                                  
CONECT    5    4    6   23   24                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   27   28                                             
CONECT   12   11   13   29   30                                             
CONECT   13   12   31                                                       
CONECT   14   10   15   32                                                  
CONECT   15   14    7   33                                                  
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    5                                                            
CONECT   25    8                                                            
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

RDKit          3D

33 33  0  0  0  0  0  0  0  0999 V2000
    4.6061    1.1749    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.0501    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -1.1571   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    0.1703   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.9312   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -1.4057   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.8275   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.4466   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    0.9932   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.2094    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.7433    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.4828   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039    0.9965    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963   -1.0885    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516   -1.6042    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1039    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.1601    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    2.1444    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.0975    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.1708   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968   -1.1344    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.0800   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -1.7180   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.5514   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.1064   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    1.9982   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    0.2914    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    1.8392    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.9570   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -0.6058   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6141    1.6576   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.7012    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -2.6119    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[4-(Prenyloxy)phenyl]ethanol	HMDB

Chemical Formula

C₁₃H₁₈O₂

Average Mass

206.2808 Da

Monoisotopic Mass

206.13068 Da

IUPAC Name

2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-ol

Traditional Name

2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethanol

CAS Registry Number

Not Available

SMILES

CC(C)=CCOC1=CC=C(CCO)C=C1

InChI Identifier

InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3

InChI Key

IBVFUNAQXWFZQB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Citrus medica	LOTUS Database	35616633
Citrus spp.	KNApSAcK Database	22123792
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pithomyces sp.	NPAtlas	12932132

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.95	ALOGPS
logP	2.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	15.91	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.21 m³·mol⁻¹	ChemAxon
Polarizability	24.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon