4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid

C13H21NO3 — CID 62043927

IUPAC4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CC=CCC1
InChIInChI=1S/C13H21NO3/c1-13(2,9-8-11(15)16)14-12(17)10-6-4-3-5-7-10/h3-4,10H,5-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGTOLSOKWJLWIBQ-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.10
Rot. Bonds5

About 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid

4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid (PubChem CID 62043927) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid
PubChem CID62043927
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CC=CCC1
InChIInChI=1S/C13H21NO3/c1-13(2,9-8-11(15)16)14-12(17)10-6-4-3-5-7-10/h3-4,10H,5-9H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGTOLSOKWJLWIBQ-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic 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 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid (CID 62043927) is 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)C1CC=CCC1.
What is the InChIKey of 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid?
The InChIKey is GTOLSOKWJLWIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,9-8-11(15)16)14-12(17)10-6-4-3-5-7-10/h3-4,10H,5-9H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid?
4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).