ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate

C13H20O3 — CID 13293344

IUPACethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESC=C[C@@]1(C)CC(=O)C[C@@H](C)[C@@H]1C(=O)OCC
InChIInChI=1S/C13H20O3/c1-5-13(4)8-10(14)7-9(3)11(13)12(15)16-6-2/h5,9,11H,1,6-8H2,2-4H3/t9-,11-,13+/m1/s1
InChIKeyMYGPVIOHYRYZDQ-XWIASGKRSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds3

About ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate

ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate (PubChem CID 13293344) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
PubChem CID13293344
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
SMILESC=C[C@@]1(C)CC(=O)C[C@@H](C)[C@@H]1C(=O)OCC
InChIInChI=1S/C13H20O3/c1-5-13(4)8-10(14)7-9(3)11(13)12(15)16-6-2/h5,9,11H,1,6-8H2,2-4H3/t9-,11-,13+/m1/s1
InChIKeyMYGPVIOHYRYZDQ-XWIASGKRSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate (CID 13293344) is ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate is C=C[C@@]1(C)CC(=O)C[C@@H](C)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is MYGPVIOHYRYZDQ-XWIASGKRSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-13(4)8-10(14)7-9(3)11(13)12(15)16-6-2/h5,9,11H,1,6-8H2,2-4H3/t9-,11-,13+/m1/s1.
What are the key properties of ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate?
ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 13293344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).