4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid

C18H32O2 — CID 129239369

IUPAC4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid
SMILESCCCCCCCCCCC1C=CC(C)(C(=O)O)CC1
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-16-12-14-18(2,15-13-16)17(19)20/h12,14,16H,3-11,13,15H2,1-2H3,(H,19,20)
InChIKeyXKGBAYKOGNZHPY-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.57
Rot. Bonds10

About 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid

4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid (PubChem CID 129239369) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid
PubChem CID129239369
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid
SMILESCCCCCCCCCCC1C=CC(C)(C(=O)O)CC1
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-16-12-14-18(2,15-13-16)17(19)20/h12,14,16H,3-11,13,15H2,1-2H3,(H,19,20)
InChIKeyXKGBAYKOGNZHPY-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.57
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 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid (CID 129239369) is 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid is CCCCCCCCCCC1C=CC(C)(C(=O)O)CC1.
What is the InChIKey of 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid?
The InChIKey is XKGBAYKOGNZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-16-12-14-18(2,15-13-16)17(19)20/h12,14,16H,3-11,13,15H2,1-2H3,(H,19,20).
What are the key properties of 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid?
4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid has a molecular weight of 280.45 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-1-methylcyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 129239369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).