2-methylheptadec-16-enoic acid

C18H34O2 — CID 5312302

IUPAC2-methylheptadec-16-enoic acid
SMILESC=CCCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20)
InChIKeyFPNOYKBGQRIKKZ-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.96
Rot. Bonds15

About 2-methylheptadec-16-enoic acid

2-methylheptadec-16-enoic acid (PubChem CID 5312302) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2-methylheptadec-16-enoic acid.

Molecular Properties

Compound Name2-methylheptadec-16-enoic acid
PubChem CID5312302
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name2-methylheptadec-16-enoic acid
SMILESC=CCCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20)
InChIKeyFPNOYKBGQRIKKZ-UHFFFAOYSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.96
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

Oleic Acid
CID 445639
Linoleic Acid
CID 5280450
Erucic Acid
CID 5281116
Elaidic Acid
CID 637517
Dihomo-Gamma-Linolenic Acid
CID 5280581
Linolelaidic Acid
CID 5282457
cis-11-Eicosenoic acid
CID 5282768
Nervonic Acid
CID 5281120
Vaccenic Acid
CID 5281127
11,14,17-eicosatrienoic acid, (Z,Z,Z)-
CID 5312529
Eicosadienoic Acid
CID 6439848
cis-Vaccenic acid
CID 5282761

Frequently Asked Questions

What is the IUPAC name of 2-methylheptadec-16-enoic acid?
The IUPAC name of 2-methylheptadec-16-enoic acid (CID 5312302) is 2-methylheptadec-16-enoic acid.
What is the SMILES notation for 2-methylheptadec-16-enoic acid?
The canonical SMILES for 2-methylheptadec-16-enoic acid is C=CCCCCCCCCCCCCCC(C)C(=O)O.
What is the InChIKey of 2-methylheptadec-16-enoic acid?
The InChIKey is FPNOYKBGQRIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20).
What are the key properties of 2-methylheptadec-16-enoic acid?
2-methylheptadec-16-enoic acid has a molecular weight of 282.47 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptadec-16-enoic acid is sourced from PubChem (CID 5312302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).