13-methyl-2-tetradecyltetracos-15-enoic acid

C39H76O2 — CID 174214891

IUPAC13-methyl-2-tetradecyltetracos-15-enoic acid
SMILESCCCCCCCCC=CCC(C)CCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H76O2/c1-4-6-8-10-12-14-15-16-18-23-27-31-35-38(39(40)41)36-32-28-24-20-19-22-26-30-34-37(3)33-29-25-21-17-13-11-9-7-5-2/h25,29,37-38H,4-24,26-28,30-36H2,1-3H3,(H,40,41)
InChIKeyWFUKEHILHXREDZ-UHFFFAOYSA-N
MW577.04 g/mol
LogP14.01
Rot. Bonds34

About 13-methyl-2-tetradecyltetracos-15-enoic acid

13-methyl-2-tetradecyltetracos-15-enoic acid (PubChem CID 174214891) has the molecular formula C39H76O2 and a molecular weight of 577.04 g/mol. Its IUPAC name is 13-methyl-2-tetradecyltetracos-15-enoic acid.

Molecular Properties

Compound Name13-methyl-2-tetradecyltetracos-15-enoic acid
PubChem CID174214891
Molecular FormulaC39H76O2
Molecular Weight577.04 g/mol
Exact Mass576.58
IUPAC Name13-methyl-2-tetradecyltetracos-15-enoic acid
SMILESCCCCCCCCC=CCC(C)CCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H76O2/c1-4-6-8-10-12-14-15-16-18-23-27-31-35-38(39(40)41)36-32-28-24-20-19-22-26-30-34-37(3)33-29-25-21-17-13-11-9-7-5-2/h25,29,37-38H,4-24,26-28,30-36H2,1-3H3,(H,40,41)
InChIKeyWFUKEHILHXREDZ-UHFFFAOYSA-N
XLogP14.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 514.01
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

16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
2-[(Z)-12-methyltetradec-7-enyl]octadecanoic acid
CID 174214794
(E)-10-methyloctadec-7-ene
CID 173194246
(Z)-9-methylheptadec-6-enoic acid
CID 52921788
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
2-hexadecyl-8-methylicosanoic acid
CID 87355804
(E)-5-methyltetradec-7-ene
CID 173194503
(Z)-2-(2-chloroethyl)docos-13-enoic acid
CID 175201489
(9Z,12Z)-7-methyloctadeca-9,12-dienoic acid
CID 175030435

Frequently Asked Questions

What is the IUPAC name of 13-methyl-2-tetradecyltetracos-15-enoic acid?
The IUPAC name of 13-methyl-2-tetradecyltetracos-15-enoic acid (CID 174214891) is 13-methyl-2-tetradecyltetracos-15-enoic acid.
What is the SMILES notation for 13-methyl-2-tetradecyltetracos-15-enoic acid?
The canonical SMILES for 13-methyl-2-tetradecyltetracos-15-enoic acid is CCCCCCCCC=CCC(C)CCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 13-methyl-2-tetradecyltetracos-15-enoic acid?
The InChIKey is WFUKEHILHXREDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76O2/c1-4-6-8-10-12-14-15-16-18-23-27-31-35-38(39(40)41)36-32-28-24-20-19-22-26-30-34-37(3)33-29-25-21-17-13-11-9-7-5-2/h25,29,37-38H,4-24,26-28,30-36H2,1-3H3,(H,40,41).
What are the key properties of 13-methyl-2-tetradecyltetracos-15-enoic acid?
13-methyl-2-tetradecyltetracos-15-enoic acid has a molecular weight of 577.04 g/mol, XLogP of 14.01, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-2-tetradecyltetracos-15-enoic acid is sourced from PubChem (CID 174214891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).