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

C11H16O3 — CID 24884234

IUPACethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h5,8,10H,4,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyFMQHLVMBLLFWPK-WCBMZHEXSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

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

ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 24884234) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID24884234
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h5,8,10H,4,6H2,1-3H3/t8-,10+/m0/s1
InChIKeyFMQHLVMBLLFWPK-WCBMZHEXSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
4-Methoxycarbonylmethyl-5-(cis-2-pentenyl)-2-cyclopentenone
CID 44562749
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
ethyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145992434
Ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 14869881
ethyl 6-oxo-2,3,4,5-tetrahydro-1H-indene-3a-carboxylate
CID 278206
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
ethyl 2-[(1S,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145987596
ethyl 2-[(1R,2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145990776
methyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145993821

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 24884234) is ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C.
What is the InChIKey of ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is FMQHLVMBLLFWPK-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h5,8,10H,4,6H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 24884234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).