(4-butylcyclohexyl) prop-2-enoate

C13H22O2 — CID 18469648

IUPAC(4-butylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CCC(CCCC)CC1
InChIInChI=1S/C13H22O2/c1-3-5-6-11-7-9-12(10-8-11)15-13(14)4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyLWELLWPGADCVIZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds5

About (4-butylcyclohexyl) prop-2-enoate

(4-butylcyclohexyl) prop-2-enoate (PubChem CID 18469648) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (4-butylcyclohexyl) prop-2-enoate.

Molecular Properties

Compound Name(4-butylcyclohexyl) prop-2-enoate
PubChem CID18469648
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(4-butylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CCC(CCCC)CC1
InChIInChI=1S/C13H22O2/c1-3-5-6-11-7-9-12(10-8-11)15-13(14)4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyLWELLWPGADCVIZ-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-butylcyclohexyl) prop-2-enoate 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-butylcyclohexyl) prop-2-enoate?
The IUPAC name of (4-butylcyclohexyl) prop-2-enoate (CID 18469648) is (4-butylcyclohexyl) prop-2-enoate.
What is the SMILES notation for (4-butylcyclohexyl) prop-2-enoate?
The canonical SMILES for (4-butylcyclohexyl) prop-2-enoate is C=CC(=O)OC1CCC(CCCC)CC1.
What is the InChIKey of (4-butylcyclohexyl) prop-2-enoate?
The InChIKey is LWELLWPGADCVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-6-11-7-9-12(10-8-11)15-13(14)4-2/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of (4-butylcyclohexyl) prop-2-enoate?
(4-butylcyclohexyl) prop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) prop-2-enoate is sourced from PubChem (CID 18469648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).