ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

C11H16O3 — CID 134856323

IUPACethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=CC(C)[C@@H]1C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-8(3)7(2)5-6-9(10)12/h5-8,10H,4H2,1-3H3/t7?,8-,10+/m0/s1
InChIKeyKDMQLFJUTWKGPA-DXEWVWIPSA-N
MW196.25 g/mol
LogP1.58
Rot. Bonds2

About ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 134856323) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID134856323
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=CC(C)[C@@H]1C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-8(3)7(2)5-6-9(10)12/h5-8,10H,4H2,1-3H3/t7?,8-,10+/m0/s1
InChIKeyKDMQLFJUTWKGPA-DXEWVWIPSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 134856323) is ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=CC(C)[C@@H]1C.
What is the InChIKey of ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is KDMQLFJUTWKGPA-DXEWVWIPSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)10-8(3)7(2)5-6-9(10)12/h5-8,10H,4H2,1-3H3/t7?,8-,10+/m0/s1.
What are the key properties of ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-5,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134856323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).