12-methyl-2-tetradecylicos-13-enoic acid

C35H68O2 — CID 174214797

IUPAC12-methyl-2-tetradecylicos-13-enoic acid
SMILESCCCCCCC=CC(C)CCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H68O2/c1-4-6-8-10-12-13-14-15-16-19-23-27-31-34(35(36)37)32-28-24-20-17-18-22-26-30-33(3)29-25-21-11-9-7-5-2/h25,29,33-34H,4-24,26-28,30-32H2,1-3H3,(H,36,37)
InChIKeyFHDQYWQNFRSICB-UHFFFAOYSA-N
MW520.93 g/mol
LogP12.45
Rot. Bonds30

About 12-methyl-2-tetradecylicos-13-enoic acid

12-methyl-2-tetradecylicos-13-enoic acid (PubChem CID 174214797) has the molecular formula C35H68O2 and a molecular weight of 520.93 g/mol. Its IUPAC name is 12-methyl-2-tetradecylicos-13-enoic acid.

Molecular Properties

Compound Name12-methyl-2-tetradecylicos-13-enoic acid
PubChem CID174214797
Molecular FormulaC35H68O2
Molecular Weight520.93 g/mol
Exact Mass520.52
IUPAC Name12-methyl-2-tetradecylicos-13-enoic acid
SMILESCCCCCCC=CC(C)CCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H68O2/c1-4-6-8-10-12-13-14-15-16-19-23-27-31-34(35(36)37)32-28-24-20-17-18-22-26-30-33(3)29-25-21-11-9-7-5-2/h25,29,33-34H,4-24,26-28,30-32H2,1-3H3,(H,36,37)
InChIKeyFHDQYWQNFRSICB-UHFFFAOYSA-N
XLogP12.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 512.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
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2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(E)-10-methylheptadec-8-ene
CID 10923034
(E,11S)-11-methyltricos-9-ene
CID 163215390
9-methylnonadec-10-enoic acid
CID 57288184
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
7-methylhexadec-5-ene
CID 150059561
5-methylpentadec-6-ene
CID 123440014
6-methyltetracos-4-enoic acid
CID 173102051
2-propylheptadec-5-enoic acid
CID 91495561
2-propyloctadec-5-enoic acid
CID 141120150

Frequently Asked Questions

What is the IUPAC name of 12-methyl-2-tetradecylicos-13-enoic acid?
The IUPAC name of 12-methyl-2-tetradecylicos-13-enoic acid (CID 174214797) is 12-methyl-2-tetradecylicos-13-enoic acid.
What is the SMILES notation for 12-methyl-2-tetradecylicos-13-enoic acid?
The canonical SMILES for 12-methyl-2-tetradecylicos-13-enoic acid is CCCCCCC=CC(C)CCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 12-methyl-2-tetradecylicos-13-enoic acid?
The InChIKey is FHDQYWQNFRSICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O2/c1-4-6-8-10-12-13-14-15-16-19-23-27-31-34(35(36)37)32-28-24-20-17-18-22-26-30-33(3)29-25-21-11-9-7-5-2/h25,29,33-34H,4-24,26-28,30-32H2,1-3H3,(H,36,37).
What are the key properties of 12-methyl-2-tetradecylicos-13-enoic acid?
12-methyl-2-tetradecylicos-13-enoic acid has a molecular weight of 520.93 g/mol, XLogP of 12.45, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-2-tetradecylicos-13-enoic acid is sourced from PubChem (CID 174214797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).