ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate

C12H18O3 — CID 14467644

IUPACethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate
SMILESCCOC(=O)CCC1(C)C=CC(=O)CC1
InChIInChI=1S/C12H18O3/c1-3-15-11(14)6-9-12(2)7-4-10(13)5-8-12/h4,7H,3,5-6,8-9H2,1-2H3
InChIKeyZZTPGKVMHMJEEW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate

ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate (PubChem CID 14467644) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate
PubChem CID14467644
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate
SMILESCCOC(=O)CCC1(C)C=CC(=O)CC1
InChIInChI=1S/C12H18O3/c1-3-15-11(14)6-9-12(2)7-4-10(13)5-8-12/h4,7H,3,5-6,8-9H2,1-2H3
InChIKeyZZTPGKVMHMJEEW-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate 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-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate?
The IUPAC name of ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate (CID 14467644) is ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate?
The canonical SMILES for ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate is CCOC(=O)CCC1(C)C=CC(=O)CC1.
What is the InChIKey of ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate?
The InChIKey is ZZTPGKVMHMJEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-15-11(14)6-9-12(2)7-4-10(13)5-8-12/h4,7H,3,5-6,8-9H2,1-2H3.
What are the key properties of ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate?
ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methyl-4-oxocyclohex-2-en-1-yl)propanoate is sourced from PubChem (CID 14467644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).