NP-MRD: Showing NP-Card for 4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol (NP0224905)

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Record Information

Version

2.0

Created at

2022-09-06 03:28:13 UTC

Updated at

2022-09-06 03:28:13 UTC

NP-MRD ID

NP0224905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol

Description

AC1MHPTN belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol is found in Aralia bipinnata, Flindersia australis, Zanthoxylum ailanthoides, Zanthoxylum nitidum and Zanthoxylum zanthoxyloides. AC1MHPTN is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251514022D          

 17 17  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)CCOC1=CC=C(CCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h4-7,12,15-16H,2-3,8-11H2,1H3

> <INCHI_KEY>
KBTIPGMJKSTCIT-UHFFFAOYSA-N

> <FORMULA>
C14H22O3

> <MOLECULAR_WEIGHT>
238.327

> <EXACT_MASS>
238.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.125237753243955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.033647877333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.085874611095427

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.353892649132415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415187931182

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
68.967

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16    8                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂O₃

Average Mass

238.3270 Da

Monoisotopic Mass

238.15689 Da

IUPAC Name

4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol

Traditional Name

4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol

CAS Registry Number

Not Available

SMILES

CC(CO)CCOC1=CC=C(CCCO)C=C1

InChI Identifier

InChI=1S/C14H22O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h4-7,12,15-16H,2-3,8-11H2,1H3

InChI Key

KBTIPGMJKSTCIT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aralia bipinnata	LOTUS Database	35616633
Flindersia australis	LOTUS Database	35616633
Zanthoxylum ailanthoides	LOTUS Database	35616633
Zanthoxylum nitidum	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

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	2.49	ALOGPS
logP	2.03	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.35	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.97 m³·mol⁻¹	ChemAxon
Polarizability	28.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3009277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol (NP0224905)

MOL for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

3D MOL for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

3D SDF for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

3D-SDF for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

PDB for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

3D PDB for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

SMILES for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

INCHI for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

Structure for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)

3D Structure for NP0224905 (4-[4-(3-hydroxypropyl)phenoxy]-2-methylbutan-1-ol)