10-methylheptadec-2-enoic acid

C18H34O2 — CID 176885853

IUPAC10-methylheptadec-2-enoic acid
SMILESCCCCCCCC(C)CCCCCCC=CC(=O)O
InChIInChI=1S/C18H34O2/c1-3-4-5-8-11-14-17(2)15-12-9-6-7-10-13-16-18(19)20/h13,16-17H,3-12,14-15H2,1-2H3,(H,19,20)
InChIKeyQICVXIFWXIUVEX-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.96
Rot. Bonds14

About 10-methylheptadec-2-enoic acid

10-methylheptadec-2-enoic acid (PubChem CID 176885853) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 10-methylheptadec-2-enoic acid.

Molecular Properties

Compound Name10-methylheptadec-2-enoic acid
PubChem CID176885853
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name10-methylheptadec-2-enoic acid
SMILESCCCCCCCC(C)CCCCCCC=CC(=O)O
InChIInChI=1S/C18H34O2/c1-3-4-5-8-11-14-17(2)15-12-9-6-7-10-13-16-18(19)20/h13,16-17H,3-12,14-15H2,1-2H3,(H,19,20)
InChIKeyQICVXIFWXIUVEX-UHFFFAOYSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoic acid
CID 519180
12,13-dihydroxyoctadec-2-enoic acid
CID 71343147
14-hydroxyicos-2-enoic acid
CID 54225996
icosa-2,12-dienoic acid
CID 174301675
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
9-methoxyhexadec-2-enoic acid
CID 163192644
8-methylhexadec-2-enedioic acid
CID 150047920

Frequently Asked Questions

What is the IUPAC name of 10-methylheptadec-2-enoic acid?
The IUPAC name of 10-methylheptadec-2-enoic acid (CID 176885853) is 10-methylheptadec-2-enoic acid.
What is the SMILES notation for 10-methylheptadec-2-enoic acid?
The canonical SMILES for 10-methylheptadec-2-enoic acid is CCCCCCCC(C)CCCCCCC=CC(=O)O.
What is the InChIKey of 10-methylheptadec-2-enoic acid?
The InChIKey is QICVXIFWXIUVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-4-5-8-11-14-17(2)15-12-9-6-7-10-13-16-18(19)20/h13,16-17H,3-12,14-15H2,1-2H3,(H,19,20).
What are the key properties of 10-methylheptadec-2-enoic acid?
10-methylheptadec-2-enoic acid has a molecular weight of 282.47 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylheptadec-2-enoic acid is sourced from PubChem (CID 176885853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).