9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid

C36H66O4 — CID 138130472

IUPAC9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-12-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h9,11,14-15,34H,3-8,10,12-13,16-33H2,1-2H3,(H,37,38)/b11-9-,15-14-
InChIKeyBTSZTDDEMNTZFL-BXPCSNPTSA-N
MW562.92 g/mol
LogP11.67
Rot. Bonds31

About 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid

9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid (PubChem CID 138130472) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid.

Molecular Properties

Compound Name9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid
PubChem CID138130472
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-12-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h9,11,14-15,34H,3-8,10,12-13,16-33H2,1-2H3,(H,37,38)/b11-9-,15-14-
InChIKeyBTSZTDDEMNTZFL-BXPCSNPTSA-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

(15Z,18Z)-9-[(Z)-tetradec-9-enoyl]oxyhexacosa-15,18-dienoic acid
CID 138157845
10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134743648
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134722549
7-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
CID 134742457
8-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetradecanoic acid
CID 134724532
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
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464

Frequently Asked Questions

What is the IUPAC name of 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid?
The IUPAC name of 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid (CID 138130472) is 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid.
What is the SMILES notation for 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid?
The canonical SMILES for 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid?
The InChIKey is BTSZTDDEMNTZFL-BXPCSNPTSA-N. The full InChI is InChI=1S/C36H66O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-12-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h9,11,14-15,34H,3-8,10,12-13,16-33H2,1-2H3,(H,37,38)/b11-9-,15-14-.
What are the key properties of 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid?
9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic 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 9-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxynonadecanoic acid is sourced from PubChem (CID 138130472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).