butyl cyclohex-3-ene-1-carboxylate

C11H18O2 — CID 3015950

IUPACbutyl cyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)C1CC=CCC1
InChIInChI=1S/C11H18O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-5,10H,2-3,6-9H2,1H3
InChIKeyQEMXXENZTVUGPT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds4

About butyl cyclohex-3-ene-1-carboxylate

butyl cyclohex-3-ene-1-carboxylate (PubChem CID 3015950) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is butyl cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebutyl cyclohex-3-ene-1-carboxylate
PubChem CID3015950
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namebutyl cyclohex-3-ene-1-carboxylate
SMILESCCCCOC(=O)C1CC=CCC1
InChIInChI=1S/C11H18O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-5,10H,2-3,6-9H2,1H3
InChIKeyQEMXXENZTVUGPT-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
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 butyl cyclohex-3-ene-1-carboxylate 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 butyl cyclohex-3-ene-1-carboxylate?
The IUPAC name of butyl cyclohex-3-ene-1-carboxylate (CID 3015950) is butyl cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for butyl cyclohex-3-ene-1-carboxylate?
The canonical SMILES for butyl cyclohex-3-ene-1-carboxylate is CCCCOC(=O)C1CC=CCC1.
What is the InChIKey of butyl cyclohex-3-ene-1-carboxylate?
The InChIKey is QEMXXENZTVUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of butyl cyclohex-3-ene-1-carboxylate?
butyl cyclohex-3-ene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3015950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).