ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate

C12H20O3 — CID 1268168

IUPACethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CCCC(C)(C)C1=O
InChIInChI=1S/C12H20O3/c1-5-15-10(14)12(4)8-6-7-11(2,3)9(12)13/h5-8H2,1-4H3/t12-/m1/s1
InChIKeyJXCZRFBBEUNPTN-GFCCVEGCSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds2

About ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate

ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate (PubChem CID 1268168) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
PubChem CID1268168
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)CCCC(C)(C)C1=O
InChIInChI=1S/C12H20O3/c1-5-15-10(14)12(4)8-6-7-11(2,3)9(12)13/h5-8H2,1-4H3/t12-/m1/s1
InChIKeyJXCZRFBBEUNPTN-GFCCVEGCSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione
CID 15433055
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
1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
CID 91505237
ethyl (1R,2E)-2-hydroxyimino-1-methylcyclohexane-1-carboxylate
CID 45089497
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl (1S,2Z)-2-methoxyimino-1-methylcyclohexane-1-carboxylate
CID 125476524
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 4-(acetyloxymethyl)-1-methyl-2-oxocyclohept-3-ene-1-carboxylate
CID 10563821
ethyl (3E,11E)-1-methyl-15-oxocyclopentadeca-3,11-diene-1-carboxylate
CID 131722424

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate (CID 1268168) is ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)[C@]1(C)CCCC(C)(C)C1=O.
What is the InChIKey of ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is JXCZRFBBEUNPTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-10(14)12(4)8-6-7-11(2,3)9(12)13/h5-8H2,1-4H3/t12-/m1/s1.
What are the key properties of ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate?
ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 1268168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).