cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate

C12H20O3 — CID 10330815

IUPACcis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)CCC[C@H]1CC
InChIInChI=1S/C12H20O3/c1-4-9-7-6-8-10(13)12(9,3)11(14)15-5-2/h9H,4-8H2,1-3H3/t9-,12+/m1/s1
InChIKeyUNWOZDKFEBUELH-SKDRFNHKSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds3

About cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate

cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate (PubChem CID 10330815) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
PubChem CID10330815
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)CCC[C@H]1CC
InChIInChI=1S/C12H20O3/c1-4-9-7-6-8-10(13)12(9,3)11(14)15-5-2/h9H,4-8H2,1-3H3/t9-,12+/m1/s1
InChIKeyUNWOZDKFEBUELH-SKDRFNHKSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
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 (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl 2-methyl-1,1,3-trioxothiane-2-carboxylate
CID 155820508
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate (CID 10330815) is cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate is CCOC(=O)[C@]1(C)C(=O)CCC[C@H]1CC.
What is the InChIKey of cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is UNWOZDKFEBUELH-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-9-7-6-8-10(13)12(9,3)11(14)15-5-2/h9H,4-8H2,1-3H3/t9-,12+/m1/s1.
What are the key properties of cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate?
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10330815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).