ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate

C13H16O3 — CID 11687199

IUPACethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate
SMILESC#CC(=O)C1(C(=O)OCC)CCCC(=C)C1
InChIInChI=1S/C13H16O3/c1-4-11(14)13(12(15)16-5-2)8-6-7-10(3)9-13/h1H,3,5-9H2,2H3
InChIKeyAZVCLSDRADAWAG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.87
Rot. Bonds3

About ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate

ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate (PubChem CID 11687199) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate
PubChem CID11687199
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate
SMILESC#CC(=O)C1(C(=O)OCC)CCCC(=C)C1
InChIInChI=1S/C13H16O3/c1-4-11(14)13(12(15)16-5-2)8-6-7-10(3)9-13/h1H,3,5-9H2,2H3
InChIKeyAZVCLSDRADAWAG-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate 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

diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 1-carbonobromidoylcyclobutane-1-carboxylate
CID 20826021
ethyl 1-carbonochloridoylcyclohexane-1-carboxylate
CID 23208979
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl (3aR,6aS)-6a-hydroxy-5-methylidene-2,3,4,6-tetrahydro-1H-pentalene-3a-carboxylate
CID 10932723
1-O'-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl cyclobutane-1,1-dicarboxylate
CID 118183207
ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
CID 10015501
ethyl 3,6-dimethylidene-1,2,5,7-tetrahydropyrrolizine-8-carboxylate
CID 118132077
diethyl 1,2,3,4,5,6,8,9-octahydrocyclopenta[a]naphthalene-7,7-dicarboxylate
CID 102040384
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate (CID 11687199) is ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate is C#CC(=O)C1(C(=O)OCC)CCCC(=C)C1.
What is the InChIKey of ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate?
The InChIKey is AZVCLSDRADAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-11(14)13(12(15)16-5-2)8-6-7-10(3)9-13/h1H,3,5-9H2,2H3.
What are the key properties of ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate?
ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidene-1-prop-2-ynoylcyclohexane-1-carboxylate is sourced from PubChem (CID 11687199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).