16-methyloctadecanoic acid

C19H38O2 — CID 5282601

IUPAC16-methyloctadecanoic acid
SMILESCCC(C)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKeyPCGKIWPTIJPQHI-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.58
Rot. Bonds16

About 16-methyloctadecanoic acid

16-methyloctadecanoic acid (PubChem CID 5282601) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 16-methyloctadecanoic acid.

Molecular Properties

Compound Name16-methyloctadecanoic acid
PubChem CID5282601
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name16-methyloctadecanoic acid
SMILESCCC(C)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKeyPCGKIWPTIJPQHI-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.58
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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Frequently Asked Questions

What is the IUPAC name of 16-methyloctadecanoic acid?
The IUPAC name of 16-methyloctadecanoic acid (CID 5282601) is 16-methyloctadecanoic acid.
What is the SMILES notation for 16-methyloctadecanoic acid?
The canonical SMILES for 16-methyloctadecanoic acid is CCC(C)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-methyloctadecanoic acid?
The InChIKey is PCGKIWPTIJPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21).
What are the key properties of 16-methyloctadecanoic acid?
16-methyloctadecanoic acid has a molecular weight of 298.51 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyloctadecanoic acid is sourced from PubChem (CID 5282601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).