3-(113C)methylcyclohexan-1-one

C7H12O — CID 11708054

IUPAC3-(113C)methylcyclohexan-1-one
SMILES[13CH3]C1CCCC(=O)C1
InChIInChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/i1+1
InChIKeyUJBOOUHRTQVGRU-OUBTZVSYSA-N
MW113.16 g/mol
LogP1.77
Rot. Bonds

About 3-(113C)methylcyclohexan-1-one

3-(113C)methylcyclohexan-1-one (PubChem CID 11708054) has the molecular formula C7H12O and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-(113C)methylcyclohexan-1-one.

Molecular Properties

Compound Name3-(113C)methylcyclohexan-1-one
PubChem CID11708054
Molecular FormulaC7H12O
Molecular Weight113.16 g/mol
Exact Mass113.09
IUPAC Name3-(113C)methylcyclohexan-1-one
SMILES[13CH3]C1CCCC(=O)C1
InChIInChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/i1+1
InChIKeyUJBOOUHRTQVGRU-OUBTZVSYSA-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 ≤ 500113.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methylcycloheptan-1-one
CID 534955
3-methylcyclooctan-1-one
CID 12892221
3-methylcyclohexan-1-one;2-methylcyclopentan-1-one
CID 69228186
2,2-dimethylbutane;3-methylcyclohexan-1-one
CID 144733405
3-methylcyclopentadecane-1,5-dione
CID 11184330
ethane;3-methylcyclopentan-1-one
CID 142926670
6-methylcyclodecan-1-one
CID 121216307
(3R)-3-methylcyclopentadec-6-en-1-one
CID 71167606
3-methyl-9-(2-oxoethenyl)cyclopentadecan-1-one
CID 175112488
3,5,18-trimethylcyclononadecan-1-one
CID 71369920
3-(3-methylcyclohexyl)oxycyclohexan-1-one
CID 79618591
cycloheptanone;cyclohexanone;cyclooctanone;cyclopentanone;3-ethylcyclopentan-1-one;3-methylcyclopentan-1-one
CID 158392775

Frequently Asked Questions

What is the IUPAC name of 3-(113C)methylcyclohexan-1-one?
The IUPAC name of 3-(113C)methylcyclohexan-1-one (CID 11708054) is 3-(113C)methylcyclohexan-1-one.
What is the SMILES notation for 3-(113C)methylcyclohexan-1-one?
The canonical SMILES for 3-(113C)methylcyclohexan-1-one is [13CH3]C1CCCC(=O)C1.
What is the InChIKey of 3-(113C)methylcyclohexan-1-one?
The InChIKey is UJBOOUHRTQVGRU-OUBTZVSYSA-N. The full InChI is InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/i1+1.
What are the key properties of 3-(113C)methylcyclohexan-1-one?
3-(113C)methylcyclohexan-1-one has a molecular weight of 113.16 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 3-(113C)methylcyclohexan-1-one is sourced from PubChem (CID 11708054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).