(3-ethyl-5-methylcyclohexyl) prop-2-enoate

C12H20O2 — CID 89367928

IUPAC(3-ethyl-5-methylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CC(C)CC(CC)C1
InChIInChI=1S/C12H20O2/c1-4-10-6-9(3)7-11(8-10)14-12(13)5-2/h5,9-11H,2,4,6-8H2,1,3H3
InChIKeyQZVCUXVCKYSVEL-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds3

About (3-ethyl-5-methylcyclohexyl) prop-2-enoate

(3-ethyl-5-methylcyclohexyl) prop-2-enoate (PubChem CID 89367928) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3-ethyl-5-methylcyclohexyl) prop-2-enoate.

Molecular Properties

Compound Name(3-ethyl-5-methylcyclohexyl) prop-2-enoate
PubChem CID89367928
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3-ethyl-5-methylcyclohexyl) prop-2-enoate
SMILESC=CC(=O)OC1CC(C)CC(CC)C1
InChIInChI=1S/C12H20O2/c1-4-10-6-9(3)7-11(8-10)14-12(13)5-2/h5,9-11H,2,4,6-8H2,1,3H3
InChIKeyQZVCUXVCKYSVEL-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-ethyl-5-methylcyclohexyl) 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 (3-ethyl-5-methylcyclohexyl) prop-2-enoate?
The IUPAC name of (3-ethyl-5-methylcyclohexyl) prop-2-enoate (CID 89367928) is (3-ethyl-5-methylcyclohexyl) prop-2-enoate.
What is the SMILES notation for (3-ethyl-5-methylcyclohexyl) prop-2-enoate?
The canonical SMILES for (3-ethyl-5-methylcyclohexyl) prop-2-enoate is C=CC(=O)OC1CC(C)CC(CC)C1.
What is the InChIKey of (3-ethyl-5-methylcyclohexyl) prop-2-enoate?
The InChIKey is QZVCUXVCKYSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-10-6-9(3)7-11(8-10)14-12(13)5-2/h5,9-11H,2,4,6-8H2,1,3H3.
What are the key properties of (3-ethyl-5-methylcyclohexyl) prop-2-enoate?
(3-ethyl-5-methylcyclohexyl) prop-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methylcyclohexyl) prop-2-enoate is sourced from PubChem (CID 89367928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).