8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid

C35H64O4 — CID 138238916

IUPAC8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C35H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-32-35(38)39-33(29-25-21-10-8-6-4-2)30-26-23-24-27-31-34(36)37/h12-13,15-16,33H,3-11,14,17-32H2,1-2H3,(H,36,37)/b13-12-,16-15-
InChIKeyPSBCJDDMEKZDKR-QGLGPCELSA-N
MW548.89 g/mol
LogP11.28
Rot. Bonds30

About 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid

8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid (PubChem CID 138238916) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid.

Molecular Properties

Compound Name8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
PubChem CID138238916
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
SMILESCCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C35H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-32-35(38)39-33(29-25-21-10-8-6-4-2)30-26-23-24-27-31-34(36)37/h12-13,15-16,33H,3-11,14,17-32H2,1-2H3,(H,36,37)/b13-12-,16-15-
InChIKeyPSBCJDDMEKZDKR-QGLGPCELSA-N
XLogP11.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 511.28
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

15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxytetracosanoic acid
CID 134725515
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
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetracosanoic acid
CID 134766345
7-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxydocosanoic acid
CID 134775486

Frequently Asked Questions

What is the IUPAC name of 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid?
The IUPAC name of 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid (CID 138238916) is 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid.
What is the SMILES notation for 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid?
The canonical SMILES for 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O.
What is the InChIKey of 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid?
The InChIKey is PSBCJDDMEKZDKR-QGLGPCELSA-N. The full InChI is InChI=1S/C35H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-32-35(38)39-33(29-25-21-10-8-6-4-2)30-26-23-24-27-31-34(36)37/h12-13,15-16,33H,3-11,14,17-32H2,1-2H3,(H,36,37)/b13-12-,16-15-.
What are the key properties of 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid?
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid has a molecular weight of 548.89 g/mol, XLogP of 11.28, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid is sourced from PubChem (CID 138238916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).