methyl 3-oxocyclohexane-1-carboxylate

C8H12O3 — CID 566099

IUPACmethyl 3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)C1
InChIInChI=1S/C8H12O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6H,2-5H2,1H3
InChIKeyMAEFSJWFUPHVPY-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds1

About methyl 3-oxocyclohexane-1-carboxylate

methyl 3-oxocyclohexane-1-carboxylate (PubChem CID 566099) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxocyclohexane-1-carboxylate
PubChem CID566099
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)C1
InChIInChI=1S/C8H12O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6H,2-5H2,1H3
InChIKeyMAEFSJWFUPHVPY-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-oxocyclohexane-1-carboxylate (CID 566099) is methyl 3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-oxocyclohexane-1-carboxylate is COC(=O)C1CCCC(=O)C1.
What is the InChIKey of methyl 3-oxocyclohexane-1-carboxylate?
The InChIKey is MAEFSJWFUPHVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-8(10)6-3-2-4-7(9)5-6/h6H,2-5H2,1H3.
What are the key properties of methyl 3-oxocyclohexane-1-carboxylate?
methyl 3-oxocyclohexane-1-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 566099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).