15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate

C33H62O3 — CID 166097713

IUPAC15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCO
InChIInChI=1S/C33H62O3/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33(35)36-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-34/h6-7,9-10,34H,2-5,8,11-32H2,1H3/b7-6-,10-9-
InChIKeyIUIKSAATTXQJIB-HZJYTTRNSA-N
MW506.86 g/mol
LogP10.41
Rot. Bonds29

About 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate

15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166097713) has the molecular formula C33H62O3 and a molecular weight of 506.86 g/mol. Its IUPAC name is 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166097713
Molecular FormulaC33H62O3
Molecular Weight506.86 g/mol
Exact Mass506.47
IUPAC Name15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCO
InChIInChI=1S/C33H62O3/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33(35)36-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-34/h6-7,9-10,34H,2-5,8,11-32H2,1H3/b7-6-,10-9-
InChIKeyIUIKSAATTXQJIB-HZJYTTRNSA-N
XLogP10.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
13-hydroxytridecyl tetracos-15-enoate
CID 166098217
29-hydroxynonacosyl (Z)-octadec-9-enoate
CID 166098493
19-hydroxynonadecyl icos-13-enoate
CID 166097726
25-hydroxypentacosyl icos-13-enoate
CID 166097569
27-hydroxyheptacosyl icos-11-enoate
CID 170564361
19-hydroxynonadecyl (Z)-hexadec-9-enoate
CID 166097732
32-hydroxydotriacontyl icos-13-enoate
CID 166098294
4-hydroxybutyl (Z)-octadec-9-enoate
CID 6432871
tricosyl octadeca-9,12-dienoate
CID 162927514
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521

Frequently Asked Questions

What is the IUPAC name of 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate (CID 166097713) is 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCO.
What is the InChIKey of 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is IUIKSAATTXQJIB-HZJYTTRNSA-N. The full InChI is InChI=1S/C33H62O3/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33(35)36-32-29-26-23-20-17-14-11-13-16-19-22-25-28-31-34/h6-7,9-10,34H,2-5,8,11-32H2,1H3/b7-6-,10-9-.
What are the key properties of 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate?
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 506.86 g/mol, XLogP of 10.41, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166097713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).