3-methylbutan-2-one

C5H10O — CID 11251

IUPAC3-methylbutan-2-one
SMILESCC(=O)C(C)C
InChIInChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
InChIKeySYBYTAAJFKOIEJ-UHFFFAOYSA-N
MW86.13 g/mol
LogP1.23
Rot. Bonds1

About 3-methylbutan-2-one

3-methylbutan-2-one (PubChem CID 11251) has the molecular formula C5H10O and a molecular weight of 86.13 g/mol. Its IUPAC name is 3-methylbutan-2-one.

Molecular Properties

Compound Name3-methylbutan-2-one
PubChem CID11251
Molecular FormulaC5H10O
Molecular Weight86.13 g/mol
Exact Mass86.07
IUPAC Name3-methylbutan-2-one
SMILESCC(=O)C(C)C
InChIInChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
InChIKeySYBYTAAJFKOIEJ-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.13
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-one?
The IUPAC name of 3-methylbutan-2-one (CID 11251) is 3-methylbutan-2-one.
What is the SMILES notation for 3-methylbutan-2-one?
The canonical SMILES for 3-methylbutan-2-one is CC(=O)C(C)C.
What is the InChIKey of 3-methylbutan-2-one?
The InChIKey is SYBYTAAJFKOIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3.
What are the key properties of 3-methylbutan-2-one?
3-methylbutan-2-one has a molecular weight of 86.13 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-one is sourced from PubChem (CID 11251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).