3-(4-methylcyclohex-3-en-1-yl)butanoic acid

C11H18O2 — CID 6454955

IUPAC3-(4-methylcyclohex-3-en-1-yl)butanoic acid
SMILESCC1=CCC(C(C)CC(=O)O)CC1
InChIInChI=1S/C11H18O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,9-10H,4-7H2,1-2H3,(H,12,13)
InChIKeyNQUREYWIIIRLGK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds3

About 3-(4-methylcyclohex-3-en-1-yl)butanoic acid

3-(4-methylcyclohex-3-en-1-yl)butanoic acid (PubChem CID 6454955) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(4-methylcyclohex-3-en-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-methylcyclohex-3-en-1-yl)butanoic acid
PubChem CID6454955
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(4-methylcyclohex-3-en-1-yl)butanoic acid
SMILESCC1=CCC(C(C)CC(=O)O)CC1
InChIInChI=1S/C11H18O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,9-10H,4-7H2,1-2H3,(H,12,13)
InChIKeyNQUREYWIIIRLGK-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Citronellic acid
CID 10402
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Chaulmoogric Acid
CID 441446
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
(1S,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneoctanoic acid
CID 5280729
13-(Cyclopent-2-Enyl)Tridecanoic Acid
CID 72853
Dilinoleic acid
CID 232568
Bicyclo[3.3.1]non-6-ene-3-carboxylic acid
CID 361989
Dihydroartemisinic acid
CID 11020893
(R)-(+)-citronellic acid
CID 6999957
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
2-Cyclopentene-1-tridecanoic acid
CID 12302887

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclohex-3-en-1-yl)butanoic acid?
The IUPAC name of 3-(4-methylcyclohex-3-en-1-yl)butanoic acid (CID 6454955) is 3-(4-methylcyclohex-3-en-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-methylcyclohex-3-en-1-yl)butanoic acid?
The canonical SMILES for 3-(4-methylcyclohex-3-en-1-yl)butanoic acid is CC1=CCC(C(C)CC(=O)O)CC1.
What is the InChIKey of 3-(4-methylcyclohex-3-en-1-yl)butanoic acid?
The InChIKey is NQUREYWIIIRLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-3-5-10(6-4-8)9(2)7-11(12)13/h3,9-10H,4-7H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-methylcyclohex-3-en-1-yl)butanoic acid?
3-(4-methylcyclohex-3-en-1-yl)butanoic acid has a molecular weight of 182.26 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclohex-3-en-1-yl)butanoic acid is sourced from PubChem (CID 6454955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).