3-acetyloxan-2-one

C7H10O3 — CID 11446390

IUPAC3-acetyloxan-2-one
SMILESCC(=O)C1CCCOC1=O
InChIInChI=1S/C7H10O3/c1-5(8)6-3-2-4-10-7(6)9/h6H,2-4H2,1H3
InChIKeyDRBJCTHMAXSQQA-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.53
Rot. Bonds1

About 3-acetyloxan-2-one

3-acetyloxan-2-one (PubChem CID 11446390) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3-acetyloxan-2-one.

Molecular Properties

Compound Name3-acetyloxan-2-one
PubChem CID11446390
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3-acetyloxan-2-one
SMILESCC(=O)C1CCCOC1=O
InChIInChI=1S/C7H10O3/c1-5(8)6-3-2-4-10-7(6)9/h6H,2-4H2,1H3
InChIKeyDRBJCTHMAXSQQA-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxan-2-one?
The IUPAC name of 3-acetyloxan-2-one (CID 11446390) is 3-acetyloxan-2-one.
What is the SMILES notation for 3-acetyloxan-2-one?
The canonical SMILES for 3-acetyloxan-2-one is CC(=O)C1CCCOC1=O.
What is the InChIKey of 3-acetyloxan-2-one?
The InChIKey is DRBJCTHMAXSQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(8)6-3-2-4-10-7(6)9/h6H,2-4H2,1H3.
What are the key properties of 3-acetyloxan-2-one?
3-acetyloxan-2-one has a molecular weight of 142.15 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxan-2-one is sourced from PubChem (CID 11446390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).