butan-2-one

C4H8O — CID 6569

IUPACbutan-2-one
SMILESCCC(C)=O
InChIInChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N
MW72.11 g/mol
LogP0.99
Rot. Bonds1

About butan-2-one

butan-2-one (PubChem CID 6569) has the molecular formula C4H8O and a molecular weight of 72.11 g/mol. Its IUPAC name is butan-2-one.

Molecular Properties

Compound Namebutan-2-one
PubChem CID6569
Molecular FormulaC4H8O
Molecular Weight72.11 g/mol
Exact Mass72.06
IUPAC Namebutan-2-one
SMILESCCC(C)=O
InChIInChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
InChIKeyZWEHNKRNPOVVGH-UHFFFAOYSA-N
XLogP0.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50072.11
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Butanedione
CID 650
Ethyl ketone
CID 7288
2-Pentanone
CID 7895
3-Methyl-2-butanone
CID 11251
3-Hexanone
CID 11509
2,3-Pentanedione
CID 11747
4-Heptyn-3-one
CID 283637
2-Butanone-1,1,1,3,3-d5
CID 16213377
2-Pentanone-1,1,1,3,3-d5
CID 12006902
Hex-4-yn-3-one
CID 139192
2-Butanone-4,4,4-d3
CID 12200359
Methyl ethyl ketone formaldehyde
CID 165726

Frequently Asked Questions

What is the IUPAC name of butan-2-one?
The IUPAC name of butan-2-one (CID 6569) is butan-2-one.
What is the SMILES notation for butan-2-one?
The canonical SMILES for butan-2-one is CCC(C)=O.
What is the InChIKey of butan-2-one?
The InChIKey is ZWEHNKRNPOVVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3.
What are the key properties of butan-2-one?
butan-2-one has a molecular weight of 72.11 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one is sourced from PubChem (CID 6569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).