methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate

C12H20O3 — CID 165491344

IUPACmethyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)CCC1C(C)(C)C
InChIInChI=1S/C12H20O3/c1-12(2,3)10-6-5-8(13)7-9(10)11(14)15-4/h9-10H,5-7H2,1-4H3
InChIKeyBRYCIORPZPFKFD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds1

About methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate

methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate (PubChem CID 165491344) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate
PubChem CID165491344
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)CCC1C(C)(C)C
InChIInChI=1S/C12H20O3/c1-12(2,3)10-6-5-8(13)7-9(10)11(14)15-4/h9-10H,5-7H2,1-4H3
InChIKeyBRYCIORPZPFKFD-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 12561750
trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate
CID 15424471
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
methyl (2S,3R)-2-tert-butyl-6-oxooxane-3-carboxylate
CID 11435842
methyl (2S)-2-methyl-5-oxocyclooctane-1-carboxylate
CID 101379896
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
methyl (2R)-2-amino-2-[(1S)-3-oxocyclopentyl]propanoate
CID 12993369
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
CID 121006982
trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 57027626
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate (CID 165491344) is methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate is COC(=O)C1CC(=O)CCC1C(C)(C)C.
What is the InChIKey of methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate?
The InChIKey is BRYCIORPZPFKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-12(2,3)10-6-5-8(13)7-9(10)11(14)15-4/h9-10H,5-7H2,1-4H3.
What are the key properties of methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate?
methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 165491344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).