16-methylheptadecanoic acid

C18H36O2 — CID 21859

IUPAC16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyXDOFQFKRPWOURC-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.19
Rot. Bonds15

About 16-methylheptadecanoic acid

16-methylheptadecanoic acid (PubChem CID 21859) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 16-methylheptadecanoic acid.

Molecular Properties

Compound Name16-methylheptadecanoic acid
PubChem CID21859
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKeyXDOFQFKRPWOURC-UHFFFAOYSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Palmitic Acid
CID 985
Stearic Acid
CID 5281
Docosanoic Acid
CID 8215
Phytanic Acid
CID 26840
Heptadecanoic Acid
CID 10465
Hexacosanoic Acid
CID 10469
Eicosanoic Acid
CID 10467
Tetracosanoic Acid
CID 11197
Nonadecanoic Acid
CID 12591
Tricosanoic Acid
CID 17085
Octacosanoic acid
CID 10470
(R)-(-)-2-propyloctanoic acid
CID 208925

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecanoic acid?
The IUPAC name of 16-methylheptadecanoic acid (CID 21859) is 16-methylheptadecanoic acid.
What is the SMILES notation for 16-methylheptadecanoic acid?
The canonical SMILES for 16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-methylheptadecanoic acid?
The InChIKey is XDOFQFKRPWOURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20).
What are the key properties of 16-methylheptadecanoic acid?
16-methylheptadecanoic acid has a molecular weight of 284.48 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecanoic acid is sourced from PubChem (CID 21859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).