ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C13H20O3 — CID 125485501

IUPACethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=C(CC)C(=O)C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-5-10-9(4)12(13(15)16-6-2)8(3)7-11(10)14/h8,12H,5-7H2,1-4H3/t8-,12-/m0/s1
InChIKeyWMQYZBLUMOGYDU-UFBFGSQYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds3

About ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 125485501) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID125485501
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=C(CC)C(=O)C[C@@H]1C
InChIInChI=1S/C13H20O3/c1-5-10-9(4)12(13(15)16-6-2)8(3)7-11(10)14/h8,12H,5-7H2,1-4H3/t8-,12-/m0/s1
InChIKeyWMQYZBLUMOGYDU-UFBFGSQYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
diethyl 3,4-dimethylcyclopent-3-ene-1,2-dicarboxylate
CID 66938095
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
CID 71386109
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
CID 15830843

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 125485501) is ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)[C@@H]1C(C)=C(CC)C(=O)C[C@@H]1C.
What is the InChIKey of ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is WMQYZBLUMOGYDU-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-10-9(4)12(13(15)16-6-2)8(3)7-11(10)14/h8,12H,5-7H2,1-4H3/t8-,12-/m0/s1.
What are the key properties of ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-3-ethyl-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 125485501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).