(E)-14-methylpentadec-6-enoic acid

C16H30O2 — CID 87508980

IUPAC(E)-14-methylpentadec-6-enoic acid
SMILESCC(C)CCCCCC/C=C/CCCCC(=O)O
InChIInChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h4,6,15H,3,5,7-14H2,1-2H3,(H,17,18)/b6-4+
InChIKeyPLEXOMFVUZNSTQ-GQCTYLIASA-N
MW254.41 g/mol
LogP5.18
Rot. Bonds12

About (E)-14-methylpentadec-6-enoic acid

(E)-14-methylpentadec-6-enoic acid (PubChem CID 87508980) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (E)-14-methylpentadec-6-enoic acid.

Molecular Properties

Compound Name(E)-14-methylpentadec-6-enoic acid
PubChem CID87508980
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(E)-14-methylpentadec-6-enoic acid
SMILESCC(C)CCCCCC/C=C/CCCCC(=O)O
InChIInChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h4,6,15H,3,5,7-14H2,1-2H3,(H,17,18)/b6-4+
InChIKeyPLEXOMFVUZNSTQ-GQCTYLIASA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.41
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of (E)-14-methylpentadec-6-enoic acid?
The IUPAC name of (E)-14-methylpentadec-6-enoic acid (CID 87508980) is (E)-14-methylpentadec-6-enoic acid.
What is the SMILES notation for (E)-14-methylpentadec-6-enoic acid?
The canonical SMILES for (E)-14-methylpentadec-6-enoic acid is CC(C)CCCCCC/C=C/CCCCC(=O)O.
What is the InChIKey of (E)-14-methylpentadec-6-enoic acid?
The InChIKey is PLEXOMFVUZNSTQ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h4,6,15H,3,5,7-14H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-14-methylpentadec-6-enoic acid?
(E)-14-methylpentadec-6-enoic acid has a molecular weight of 254.41 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-methylpentadec-6-enoic acid is sourced from PubChem (CID 87508980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).