4-methylhexan-2-one

C7H14O — CID 7754

IUPAC4-methylhexan-2-one
SMILESCCC(C)CC(C)=O
InChIInChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3
InChIKeyXUPXMIAWKPTZLZ-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds3

About 4-methylhexan-2-one

4-methylhexan-2-one (PubChem CID 7754) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 4-methylhexan-2-one.

Molecular Properties

Compound Name4-methylhexan-2-one
PubChem CID7754
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name4-methylhexan-2-one
SMILESCCC(C)CC(C)=O
InChIInChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3
InChIKeyXUPXMIAWKPTZLZ-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methylhexan-2-one?
The IUPAC name of 4-methylhexan-2-one (CID 7754) is 4-methylhexan-2-one.
What is the SMILES notation for 4-methylhexan-2-one?
The canonical SMILES for 4-methylhexan-2-one is CCC(C)CC(C)=O.
What is the InChIKey of 4-methylhexan-2-one?
The InChIKey is XUPXMIAWKPTZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-4-6(2)5-7(3)8/h6H,4-5H2,1-3H3.
What are the key properties of 4-methylhexan-2-one?
4-methylhexan-2-one has a molecular weight of 114.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexan-2-one is sourced from PubChem (CID 7754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).