16-methyl-2-octadecyldocos-13-enoic acid

C41H80O2 — CID 174214728

IUPAC16-methyl-2-octadecyldocos-13-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC=CCC(C)CCCCCC)C(=O)O
InChIInChI=1S/C41H80O2/c1-4-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-40(41(42)43)38-34-30-27-24-21-18-19-22-25-28-32-36-39(3)35-31-9-7-5-2/h28,32,39-40H,4-27,29-31,33-38H2,1-3H3,(H,42,43)
InChIKeyVTIOSFPPMQGKAQ-UHFFFAOYSA-N
MW605.09 g/mol
LogP14.79
Rot. Bonds36

About 16-methyl-2-octadecyldocos-13-enoic acid

16-methyl-2-octadecyldocos-13-enoic acid (PubChem CID 174214728) has the molecular formula C41H80O2 and a molecular weight of 605.09 g/mol. Its IUPAC name is 16-methyl-2-octadecyldocos-13-enoic acid.

Molecular Properties

Compound Name16-methyl-2-octadecyldocos-13-enoic acid
PubChem CID174214728
Molecular FormulaC41H80O2
Molecular Weight605.09 g/mol
Exact Mass604.62
IUPAC Name16-methyl-2-octadecyldocos-13-enoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC=CCC(C)CCCCCC)C(=O)O
InChIInChI=1S/C41H80O2/c1-4-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-40(41(42)43)38-34-30-27-24-21-18-19-22-25-28-32-36-39(3)35-31-9-7-5-2/h28,32,39-40H,4-27,29-31,33-38H2,1-3H3,(H,42,43)
InChIKeyVTIOSFPPMQGKAQ-UHFFFAOYSA-N
XLogP14.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 514.79
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

13-methyl-2-tetradecyltetracos-15-enoic acid
CID 174214891
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 16-methyl-2-octadecyldocos-13-enoic acid?
The IUPAC name of 16-methyl-2-octadecyldocos-13-enoic acid (CID 174214728) is 16-methyl-2-octadecyldocos-13-enoic acid.
What is the SMILES notation for 16-methyl-2-octadecyldocos-13-enoic acid?
The canonical SMILES for 16-methyl-2-octadecyldocos-13-enoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCC=CCC(C)CCCCCC)C(=O)O.
What is the InChIKey of 16-methyl-2-octadecyldocos-13-enoic acid?
The InChIKey is VTIOSFPPMQGKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O2/c1-4-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-40(41(42)43)38-34-30-27-24-21-18-19-22-25-28-32-36-39(3)35-31-9-7-5-2/h28,32,39-40H,4-27,29-31,33-38H2,1-3H3,(H,42,43).
What are the key properties of 16-methyl-2-octadecyldocos-13-enoic acid?
16-methyl-2-octadecyldocos-13-enoic acid has a molecular weight of 605.09 g/mol, XLogP of 14.79, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-2-octadecyldocos-13-enoic acid is sourced from PubChem (CID 174214728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).