4-methylpentan-2-one

C6H12O — CID 7909

IUPAC4-methylpentan-2-one
SMILESCC(=O)CC(C)C
InChIInChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChIKeyNTIZESTWPVYFNL-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.62
Rot. Bonds2

About 4-methylpentan-2-one

4-methylpentan-2-one (PubChem CID 7909) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is 4-methylpentan-2-one.

Molecular Properties

Compound Name4-methylpentan-2-one
PubChem CID7909
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name4-methylpentan-2-one
SMILESCC(=O)CC(C)C
InChIInChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChIKeyNTIZESTWPVYFNL-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Methyl-2-hexanone
CID 8034
3-Methyl-2-butanone
CID 11251
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
5-Methylhexan-3-one
CID 12187
4,4-Dimethyl-2-pentanone
CID 11546
3-hexanone, 2,5-dimethyl-(8ci)
CID 15901
4-Methyl-2-hexanone
CID 7754
Cyclopropyl methyl ketone
CID 13004
Acetyl isobutyryl
CID 24115

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-one?
The IUPAC name of 4-methylpentan-2-one (CID 7909) is 4-methylpentan-2-one.
What is the SMILES notation for 4-methylpentan-2-one?
The canonical SMILES for 4-methylpentan-2-one is CC(=O)CC(C)C.
What is the InChIKey of 4-methylpentan-2-one?
The InChIKey is NTIZESTWPVYFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3.
What are the key properties of 4-methylpentan-2-one?
4-methylpentan-2-one has a molecular weight of 100.16 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-one is sourced from PubChem (CID 7909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).