1-oxopropan-2-yl propanoate

C6H10O3 — CID 13059336

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

About 1-oxopropan-2-yl propanoate

1-oxopropan-2-yl propanoate (PubChem CID 13059336) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 1-oxopropan-2-yl propanoate.

Molecular Properties

Compound Name1-oxopropan-2-yl propanoate
PubChem CID13059336
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name1-oxopropan-2-yl propanoate
SMILESCCC(=O)OC(C)C=O
InChIInChI=1S/C6H10O3/c1-3-6(8)9-5(2)4-7/h4-5H,3H2,1-2H3
InChIKeyCZAGJAZQBNCZEC-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-oxopropan-2-yl propanoate?
The IUPAC name of 1-oxopropan-2-yl propanoate (CID 13059336) is 1-oxopropan-2-yl propanoate.
What is the SMILES notation for 1-oxopropan-2-yl propanoate?
The canonical SMILES for 1-oxopropan-2-yl propanoate is CCC(=O)OC(C)C=O.
What is the InChIKey of 1-oxopropan-2-yl propanoate?
The InChIKey is CZAGJAZQBNCZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-6(8)9-5(2)4-7/h4-5H,3H2,1-2H3.
What are the key properties of 1-oxopropan-2-yl propanoate?
1-oxopropan-2-yl propanoate 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-oxopropan-2-yl propanoate is sourced from PubChem (CID 13059336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).