4-methylcyclohexan-1-(18O)one

C7H12O — CID 101386186

IUPAC4-methylcyclohexan-1-(18O)one
SMILESCC1CCC(=[18O])CC1
InChIInChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3/i8+2
InChIKeyVGVHNLRUAMRIEW-PPJXEINESA-N
MW114.17 g/mol
LogP1.77
Rot. Bonds

About 4-methylcyclohexan-1-(18O)one

4-methylcyclohexan-1-(18O)one (PubChem CID 101386186) has the molecular formula C7H12O and a molecular weight of 114.17 g/mol. Its IUPAC name is 4-methylcyclohexan-1-(18O)one.

Molecular Properties

Compound Name4-methylcyclohexan-1-(18O)one
PubChem CID101386186
Molecular FormulaC7H12O
Molecular Weight114.17 g/mol
Exact Mass114.09
IUPAC Name4-methylcyclohexan-1-(18O)one
SMILESCC1CCC(=[18O])CC1
InChIInChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3/i8+2
InChIKeyVGVHNLRUAMRIEW-PPJXEINESA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylcyclohexan-1-(18O)one?
The IUPAC name of 4-methylcyclohexan-1-(18O)one (CID 101386186) is 4-methylcyclohexan-1-(18O)one.
What is the SMILES notation for 4-methylcyclohexan-1-(18O)one?
The canonical SMILES for 4-methylcyclohexan-1-(18O)one is CC1CCC(=[18O])CC1.
What is the InChIKey of 4-methylcyclohexan-1-(18O)one?
The InChIKey is VGVHNLRUAMRIEW-PPJXEINESA-N. The full InChI is InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3/i8+2.
What are the key properties of 4-methylcyclohexan-1-(18O)one?
4-methylcyclohexan-1-(18O)one has a molecular weight of 114.17 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexan-1-(18O)one is sourced from PubChem (CID 101386186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).