3-methylcycloheptan-1-one

C8H14O — CID 534955

IUPAC3-methylcycloheptan-1-one
SMILESCC1CCCCC(=O)C1
InChIInChI=1S/C8H14O/c1-7-4-2-3-5-8(9)6-7/h7H,2-6H2,1H3
InChIKeyGSYFDULLCGVSNJ-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.16
Rot. Bonds

About 3-methylcycloheptan-1-one

3-methylcycloheptan-1-one (PubChem CID 534955) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methylcycloheptan-1-one.

Molecular Properties

Compound Name3-methylcycloheptan-1-one
PubChem CID534955
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-methylcycloheptan-1-one
SMILESCC1CCCCC(=O)C1
InChIInChI=1S/C8H14O/c1-7-4-2-3-5-8(9)6-7/h7H,2-6H2,1H3
InChIKeyGSYFDULLCGVSNJ-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methylcyclooctan-1-one
CID 12892221
3-(113C)methylcyclohexan-1-one
CID 11708054
3-methylcyclopentadecane-1,5-dione
CID 11184330
6-methylcyclodecan-1-one
CID 121216307
3-methylcyclohexan-1-one;2-methylcyclopentan-1-one
CID 69228186
3-methyl-9-(2-oxoethenyl)cyclopentadecan-1-one
CID 175112488
ethane;3-methylcyclopentan-1-one
CID 142926670
2,2-dimethylbutane;3-methylcyclohexan-1-one
CID 144733405
(3R)-3-methylcyclopentadec-6-en-1-one
CID 71167606
3-methylbicyclo[13.1.0]hexadecan-5-one
CID 23149558
3,5,18-trimethylcyclononadecan-1-one
CID 71369920
3-(3,5-dimethylcyclohexyl)cycloheptan-1-one
CID 64729151

Frequently Asked Questions

What is the IUPAC name of 3-methylcycloheptan-1-one?
The IUPAC name of 3-methylcycloheptan-1-one (CID 534955) is 3-methylcycloheptan-1-one.
What is the SMILES notation for 3-methylcycloheptan-1-one?
The canonical SMILES for 3-methylcycloheptan-1-one is CC1CCCCC(=O)C1.
What is the InChIKey of 3-methylcycloheptan-1-one?
The InChIKey is GSYFDULLCGVSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7-4-2-3-5-8(9)6-7/h7H,2-6H2,1H3.
What are the key properties of 3-methylcycloheptan-1-one?
3-methylcycloheptan-1-one has a molecular weight of 126.20 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcycloheptan-1-one is sourced from PubChem (CID 534955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).