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

C13H20O3 — CID 45097844

IUPACethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)C(C)=C[C@@H](C)[C@H]1C
InChIInChI=1S/C13H20O3/c1-6-16-12(15)13(5)10(4)8(2)7-9(3)11(13)14/h7-8,10H,6H2,1-5H3/t8-,10-,13-/m1/s1
InChIKeyOAVPNDQXHFNPJB-ZDSQKVDBSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds2

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

ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 45097844) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID45097844
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)C(C)=C[C@@H](C)[C@H]1C
InChIInChI=1S/C13H20O3/c1-6-16-12(15)13(5)10(4)8(2)7-9(3)11(13)14/h7-8,10H,6H2,1-5H3/t8-,10-,13-/m1/s1
InChIKeyOAVPNDQXHFNPJB-ZDSQKVDBSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione
CID 162884205
[(1S,3S,5E)-3,4,4,6-tetramethyl-7,8-dioxocyclonon-5-en-1-yl] acetate
CID 162985594
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
5-(2-Acetoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 19017389
Ethyl 2-oxocyclohex-3-ene-1-carboxylate
CID 12579005
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4,6-dimethyl-, ethyl ester
CID 106763

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 45097844) is ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@]1(C)C(=O)C(C)=C[C@@H](C)[C@H]1C.
What is the InChIKey of ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is OAVPNDQXHFNPJB-ZDSQKVDBSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-16-12(15)13(5)10(4)8(2)7-9(3)11(13)14/h7-8,10H,6H2,1-5H3/t8-,10-,13-/m1/s1.
What are the key properties of ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R)-1,3,5,6-tetramethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 45097844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).