5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid

C38H70O4 — CID 134721065

IUPAC5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-38(41)42-36(33-31-34-37(39)40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b13-11-,18-17-
InChIKeyBIPQJUZOVWWRMQ-BCTRXSSUSA-N
MW590.97 g/mol
LogP12.45
Rot. Bonds33

About 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid

5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid (PubChem CID 134721065) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid.

Molecular Properties

Compound Name5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
PubChem CID134721065
Molecular FormulaC38H70O4
Molecular Weight590.97 g/mol
Exact Mass590.53
IUPAC Name5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-38(41)42-36(33-31-34-37(39)40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b13-11-,18-17-
InChIKeyBIPQJUZOVWWRMQ-BCTRXSSUSA-N
XLogP12.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.97
LogP ≤ 512.45
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

5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134752196
5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
CID 134781541
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
CID 134745298
5-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134784554
5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid
CID 134721449
(15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid
CID 138282596
(15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid
CID 138126695
6-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
CID 134739144
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306

Frequently Asked Questions

What is the IUPAC name of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
The IUPAC name of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid (CID 134721065) is 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid.
What is the SMILES notation for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
The canonical SMILES for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
The InChIKey is BIPQJUZOVWWRMQ-BCTRXSSUSA-N. The full InChI is InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-38(41)42-36(33-31-34-37(39)40)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36H,3-10,12,14-16,19-35H2,1-2H3,(H,39,40)/b13-11-,18-17-.
What are the key properties of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid?
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid has a molecular weight of 590.97 g/mol, XLogP of 12.45, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid is sourced from PubChem (CID 134721065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).