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

C36H66O4 — CID 134745298

IUPAC5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34H,3-10,12,14-15,18-33H2,1-2H3,(H,37,38)/b13-11-,17-16-
InChIKeyKVLMPTPLRMSQBE-BIXSNLIQSA-N
MW562.92 g/mol
LogP11.67
Rot. Bonds31

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

5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid (PubChem CID 134745298) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
PubChem CID134745298
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34H,3-10,12,14-15,18-33H2,1-2H3,(H,37,38)/b13-11-,17-16-
InChIKeyKVLMPTPLRMSQBE-BIXSNLIQSA-N
XLogP11.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 511.67
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]oxyicosanoic acid
CID 134721065
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,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
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256

Frequently Asked Questions

What is the IUPAC name of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid?
The IUPAC name of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid (CID 134745298) is 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid?
The canonical SMILES for 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid?
The InChIKey is KVLMPTPLRMSQBE-BIXSNLIQSA-N. The full InChI is InChI=1S/C36H66O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,34H,3-10,12,14-15,18-33H2,1-2H3,(H,37,38)/b13-11-,17-16-.
What are the key properties of 5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid?
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid has a molecular weight of 562.92 g/mol, XLogP of 11.67, 31 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]oxyoctadecanoic acid is sourced from PubChem (CID 134745298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).