cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate

C12H18O3 — CID 72723100

IUPACcis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESC=C[C@]1(C)CC(=O)CC[C@H]1C(=O)OCC
InChIInChI=1S/C12H18O3/c1-4-12(3)8-9(13)6-7-10(12)11(14)15-5-2/h4,10H,1,5-8H2,2-3H3/t10-,12+/m0/s1
InChIKeyZAJXFFLVRNLDSE-CMPLNLGQSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate

cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 72723100) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID72723100
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namecis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESC=C[C@]1(C)CC(=O)CC[C@H]1C(=O)OCC
InChIInChI=1S/C12H18O3/c1-4-12(3)8-9(13)6-7-10(12)11(14)15-5-2/h4,10H,1,5-8H2,2-3H3/t10-,12+/m0/s1
InChIKeyZAJXFFLVRNLDSE-CMPLNLGQSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-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

Ethyl2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 121003058
ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
Ethyl 2-oxo-6-vinylbicyclo[3.1.0]hexane-6-carboxylate
CID 13694723
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
Cyclohexaneacetic acid, 1-ethenyl-, ethyl ester
CID 11535746
8a-Ethenyl-1,4,4a,5,6,8-hexahydroisochromene-3,7-dione
CID 329510
Ethyl 2-(2,2-dimethyl-6-methylidenecyclohexyl)acetate
CID 10058967
methyl (3aR,7aR)-1-methyl-6-oxo-4,5,7,7a-tetrahydro-3H-indene-3a-carboxylate
CID 9990629
ethyl (3aR,7S,7aS)-7-methyl-1-oxo-7-prop-2-enyl-2,3,4,5,6,7a-hexahydroindene-3a-carboxylate
CID 11149740
Ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265617
methyl (2R)-2-cyclohexyl-2-methylbut-3-enoate
CID 102147708
Ethyl 1-but-3-en-2-yl-2-oxocyclohexane-1-carboxylate
CID 103574682

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate (CID 72723100) is cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate is C=C[C@]1(C)CC(=O)CC[C@H]1C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is ZAJXFFLVRNLDSE-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-12(3)8-9(13)6-7-10(12)11(14)15-5-2/h4,10H,1,5-8H2,2-3H3/t10-,12+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 72723100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).