tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate

C12H18O3 — CID 13162591

IUPACtert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC1=CC(=O)CCC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyFXSVOLGGFRIMMR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds1

About tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate

tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 13162591) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID13162591
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nametert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCC1=CC(=O)CCC1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyFXSVOLGGFRIMMR-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
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
Ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 14869881
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylatato
CID 223002
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
tert-butyl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
CID 70690394
Methyl 2-methyl-4-oxocyclohex-2-enecarboxylate
CID 11019249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 13162591) is tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate is CC1=CC(=O)CCC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is FXSVOLGGFRIMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate?
tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 13162591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).