4-oxopentan-2-yl acetate

C7H12O3 — CID 10950

IUPAC4-oxopentan-2-yl acetate
SMILESCC(=O)CC(C)OC(C)=O
InChIInChI=1S/C7H12O3/c1-5(8)4-6(2)10-7(3)9/h6H,4H2,1-3H3
InChIKeyFTFUBYBSJNACIC-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.92
Rot. Bonds3

About 4-oxopentan-2-yl acetate

4-oxopentan-2-yl acetate (PubChem CID 10950) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-oxopentan-2-yl acetate.

Molecular Properties

Compound Name4-oxopentan-2-yl acetate
PubChem CID10950
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-oxopentan-2-yl acetate
SMILESCC(=O)CC(C)OC(C)=O
InChIInChI=1S/C7H12O3/c1-5(8)4-6(2)10-7(3)9/h6H,4H2,1-3H3
InChIKeyFTFUBYBSJNACIC-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxopentan-2-yl acetate?
The IUPAC name of 4-oxopentan-2-yl acetate (CID 10950) is 4-oxopentan-2-yl acetate.
What is the SMILES notation for 4-oxopentan-2-yl acetate?
The canonical SMILES for 4-oxopentan-2-yl acetate is CC(=O)CC(C)OC(C)=O.
What is the InChIKey of 4-oxopentan-2-yl acetate?
The InChIKey is FTFUBYBSJNACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5(8)4-6(2)10-7(3)9/h6H,4H2,1-3H3.
What are the key properties of 4-oxopentan-2-yl acetate?
4-oxopentan-2-yl acetate has a molecular weight of 144.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentan-2-yl acetate is sourced from PubChem (CID 10950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).