6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H19NO3 — CID 5122769

IUPAC6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyXLQXGWOPKIGCQT-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds5

About 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 5122769) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID5122769
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyXLQXGWOPKIGCQT-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 5122769) is 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CCCCNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XLQXGWOPKIGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,9-10H,2-3,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5122769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).