NP-MRD: Showing NP-Card for 4-(octadeca-9,12-dienoyloxy)benzoic acid (NP0276066)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 00:01:24 UTC

Updated at

2022-09-09 00:01:24 UTC

NP-MRD ID

NP0276066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(octadeca-9,12-dienoyloxy)benzoic acid

Description

4-(Octadeca-9,12-dienoyloxy)benzoic acid belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-(octadeca-9,12-dienoyloxy)benzoic acid is found in Cydonia oblonga. 4-(Octadeca-9,12-dienoyloxy)benzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500002D          

 29 29  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 65 65  0  0  0  0  0  0  0  0999 V2000
    9.1703    3.0422   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1713    1.9853    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    0.7839   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    1.2513   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149    0.1016   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -0.9538    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310   -1.4150    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -0.9380    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -2.0972    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189   -2.5600    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -2.0153    2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -1.5282    1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -2.6197    1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -2.2328    1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203   -1.3960    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -0.0838    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.6876   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    0.8587   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820    1.4587    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324    0.4026   -1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402    0.6334   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3043   -0.1266   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6090    0.1504    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3118    1.2117   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6852    1.5098   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3126    0.8470    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3249    2.5746   -0.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426    1.9714   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353    1.6977   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497    3.7817   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4201    2.5233   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2201    3.5829   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064    1.6814    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740    2.4092    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    0.0262    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    0.3760   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4820    1.7394    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    1.9784   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    0.4966   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -0.3413   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674   -1.4034    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -2.2101    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.4651    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1191   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.5859   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -3.4481    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -2.8561    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -1.1810    2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -0.6279    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -1.1817    2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -3.0457    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -3.5137    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -1.6321    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.1511    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.2291    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -1.9959   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162   -0.2978   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.4671    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    0.1446   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.6869   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7483   -0.9566    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0937   -0.4594    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9813    3.5076   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1831    2.8050   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8075    2.2934   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 28  1  0
 28 29  2  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 22 61  1  0
 23 62  1  0
 28 64  1  0
 29 65  1  0
 27 63  1  0
M  END


  Mrv1533004181500002D          

 29 29  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-20-18-22(19-21-23)25(27)28/h6-7,9-10,18-21H,2-5,8,11-17H2,1H3,(H,27,28)

> <INCHI_KEY>
BYQMQHNNJXDZRO-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.72377597674771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(octadeca-9,12-dienoyloxy)benzoic acid

> <ALOGPS_LOGP>
7.74

> <JCHEM_LOGP>
7.8833122069999995

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.240264648699215

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180497251533216

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
120.32169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(octadeca-9,12-dienoyloxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
4-(Octadeca-9,12-dienoyloxy)benzoate	Generator

Chemical Formula

C₂₅H₃₆O₄

Average Mass

400.5590 Da

Monoisotopic Mass

400.26136 Da

IUPAC Name

4-(octadeca-9,12-dienoyloxy)benzoic acid

Traditional Name

4-(octadeca-9,12-dienoyloxy)benzoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C25H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-20-18-22(19-21-23)25(27)28/h6-7,9-10,18-21H,2-5,8,11-17H2,1H3,(H,27,28)

InChI Key

BYQMQHNNJXDZRO-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cydonia oblonga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	7.74	ALOGPS
logP	7.88	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	120.32 m³·mol⁻¹	ChemAxon
Polarizability	47.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

74335524

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(octadeca-9,12-dienoyloxy)benzoic acid (NP0276066)

MOL for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

3D MOL for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

3D SDF for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

3D-SDF for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

PDB for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

3D PDB for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

SMILES for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

INCHI for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

Structure for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)

3D Structure for NP0276066 (4-(octadeca-9,12-dienoyloxy)benzoic acid)