1-oxobutan-2-yl acetate

C6H10O3 — CID 13033921

IUPAC1-oxobutan-2-yl acetate
SMILESCCC(C=O)OC(C)=O
InChIInChI=1S/C6H10O3/c1-3-6(4-7)9-5(2)8/h4,6H,3H2,1-2H3
InChIKeyIYOJOSWOUUPBRK-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.53
Rot. Bonds3

About 1-oxobutan-2-yl acetate

1-oxobutan-2-yl acetate (PubChem CID 13033921) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 1-oxobutan-2-yl acetate.

Molecular Properties

Compound Name1-oxobutan-2-yl acetate
PubChem CID13033921
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name1-oxobutan-2-yl acetate
SMILESCCC(C=O)OC(C)=O
InChIInChI=1S/C6H10O3/c1-3-6(4-7)9-5(2)8/h4,6H,3H2,1-2H3
InChIKeyIYOJOSWOUUPBRK-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxobutan-2-yl acetate?
The IUPAC name of 1-oxobutan-2-yl acetate (CID 13033921) is 1-oxobutan-2-yl acetate.
What is the SMILES notation for 1-oxobutan-2-yl acetate?
The canonical SMILES for 1-oxobutan-2-yl acetate is CCC(C=O)OC(C)=O.
What is the InChIKey of 1-oxobutan-2-yl acetate?
The InChIKey is IYOJOSWOUUPBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-6(4-7)9-5(2)8/h4,6H,3H2,1-2H3.
What are the key properties of 1-oxobutan-2-yl acetate?
1-oxobutan-2-yl acetate has a molecular weight of 130.14 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxobutan-2-yl acetate is sourced from PubChem (CID 13033921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).