ethyl 3-cyclohexylbutanoate

C12H22O2 — CID 11041742

IUPACethyl 3-cyclohexylbutanoate
SMILESCCOC(=O)CC(C)C1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3
InChIKeyILIIDBKOIBLECO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.16
Rot. Bonds4

About ethyl 3-cyclohexylbutanoate

ethyl 3-cyclohexylbutanoate (PubChem CID 11041742) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 3-cyclohexylbutanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexylbutanoate
PubChem CID11041742
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 3-cyclohexylbutanoate
SMILESCCOC(=O)CC(C)C1CCCCC1
InChIInChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3
InChIKeyILIIDBKOIBLECO-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-cyclohexylbutanoate 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 ethyl 3-cyclohexylbutanoate?
The IUPAC name of ethyl 3-cyclohexylbutanoate (CID 11041742) is ethyl 3-cyclohexylbutanoate.
What is the SMILES notation for ethyl 3-cyclohexylbutanoate?
The canonical SMILES for ethyl 3-cyclohexylbutanoate is CCOC(=O)CC(C)C1CCCCC1.
What is the InChIKey of ethyl 3-cyclohexylbutanoate?
The InChIKey is ILIIDBKOIBLECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-cyclohexylbutanoate?
ethyl 3-cyclohexylbutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylbutanoate is sourced from PubChem (CID 11041742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).