ethyl 3-(cyclohepten-1-yl)propanoate

C12H20O2 — CID 135031394

IUPACethyl 3-(cyclohepten-1-yl)propanoate
SMILESCCOC(=O)CCC1=CCCCCC1
InChIInChI=1S/C12H20O2/c1-2-14-12(13)10-9-11-7-5-3-4-6-8-11/h7H,2-6,8-10H2,1H3
InChIKeyKWXJEAHXVNECMW-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds4

About ethyl 3-(cyclohepten-1-yl)propanoate

ethyl 3-(cyclohepten-1-yl)propanoate (PubChem CID 135031394) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 3-(cyclohepten-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(cyclohepten-1-yl)propanoate
PubChem CID135031394
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 3-(cyclohepten-1-yl)propanoate
SMILESCCOC(=O)CCC1=CCCCCC1
InChIInChI=1S/C12H20O2/c1-2-14-12(13)10-9-11-7-5-3-4-6-8-11/h7H,2-6,8-10H2,1H3
InChIKeyKWXJEAHXVNECMW-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-(cyclohepten-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

Related Compounds

ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
ethyl 3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-methylamino]propanoate
CID 62011450
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
ethyl 3-(1,2,3,6-tetrahydropyridin-5-yl)propanoate
CID 117125761
ethyl 4-(cyclohexen-1-ylmethoxycarbonylamino)-3-oxobutanoate
CID 134181721
ethyl 4-(cyclopenten-1-yl)-3-oxobutanoate
CID 154212044
4-(cyclohexen-1-yl)butanamide
CID 165359181
ethyl cycloundecene-1-carboxylate
CID 154164177
4-(3-ethoxy-3-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67133862
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobut-2-enoate
CID 3319039
ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
CID 88822776

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclohepten-1-yl)propanoate?
The IUPAC name of ethyl 3-(cyclohepten-1-yl)propanoate (CID 135031394) is ethyl 3-(cyclohepten-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(cyclohepten-1-yl)propanoate?
The canonical SMILES for ethyl 3-(cyclohepten-1-yl)propanoate is CCOC(=O)CCC1=CCCCCC1.
What is the InChIKey of ethyl 3-(cyclohepten-1-yl)propanoate?
The InChIKey is KWXJEAHXVNECMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-14-12(13)10-9-11-7-5-3-4-6-8-11/h7H,2-6,8-10H2,1H3.
What are the key properties of ethyl 3-(cyclohepten-1-yl)propanoate?
ethyl 3-(cyclohepten-1-yl)propanoate has a molecular weight of 196.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohepten-1-yl)propanoate is sourced from PubChem (CID 135031394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).