5-methylhexan-3-one

C7H14O — CID 12187

IUPAC5-methylhexan-3-one
SMILESCCC(=O)CC(C)C
InChIInChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyDXVYLFHTJZWTRF-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds3

About 5-methylhexan-3-one

5-methylhexan-3-one (PubChem CID 12187) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 5-methylhexan-3-one.

Molecular Properties

Compound Name5-methylhexan-3-one
PubChem CID12187
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name5-methylhexan-3-one
SMILESCCC(=O)CC(C)C
InChIInChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKeyDXVYLFHTJZWTRF-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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Related Compounds

Methyl Isobutyl Ketone
CID 7909
Isobutyl ketone
CID 7958
5-Methyl-2-hexanone
CID 8034
3-Methylpentan-2-One
CID 11262
5-Methyl-2,3-hexanedione
CID 26204
2,4-Dimethyl-3-pentanone
CID 11271
2-Methyl-3-pentanone
CID 11265
3-Methylcyclopentanone
CID 15650
2-Methyl-4-heptanone
CID 69378
3-hexanone, 2,5-dimethyl-(8ci)
CID 15901
4-Methyl-2-hexanone
CID 7754
Acetyl isobutyryl
CID 24115

Frequently Asked Questions

What is the IUPAC name of 5-methylhexan-3-one?
The IUPAC name of 5-methylhexan-3-one (CID 12187) is 5-methylhexan-3-one.
What is the SMILES notation for 5-methylhexan-3-one?
The canonical SMILES for 5-methylhexan-3-one is CCC(=O)CC(C)C.
What is the InChIKey of 5-methylhexan-3-one?
The InChIKey is DXVYLFHTJZWTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 5-methylhexan-3-one?
5-methylhexan-3-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 5-methylhexan-3-one is sourced from PubChem (CID 12187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).