3-acetyl-3-hydroxyoxolan-2-one

C6H8O4 — CID 11073541

IUPAC3-acetyl-3-hydroxyoxolan-2-one
SMILESCC(=O)C1(O)CCOC1=O
InChIInChI=1S/C6H8O4/c1-4(7)6(9)2-3-10-5(6)8/h9H,2-3H2,1H3
InChIKeyNJYOVYMMNYMEAN-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.75
Rot. Bonds1

About 3-acetyl-3-hydroxyoxolan-2-one

3-acetyl-3-hydroxyoxolan-2-one (PubChem CID 11073541) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-acetyl-3-hydroxyoxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-hydroxyoxolan-2-one
PubChem CID11073541
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-acetyl-3-hydroxyoxolan-2-one
SMILESCC(=O)C1(O)CCOC1=O
InChIInChI=1S/C6H8O4/c1-4(7)6(9)2-3-10-5(6)8/h9H,2-3H2,1H3
InChIKeyNJYOVYMMNYMEAN-UHFFFAOYSA-N
XLogP-0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-acetyl-3-hydroxyoxolan-2-one?
The IUPAC name of 3-acetyl-3-hydroxyoxolan-2-one (CID 11073541) is 3-acetyl-3-hydroxyoxolan-2-one.
What is the SMILES notation for 3-acetyl-3-hydroxyoxolan-2-one?
The canonical SMILES for 3-acetyl-3-hydroxyoxolan-2-one is CC(=O)C1(O)CCOC1=O.
What is the InChIKey of 3-acetyl-3-hydroxyoxolan-2-one?
The InChIKey is NJYOVYMMNYMEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4(7)6(9)2-3-10-5(6)8/h9H,2-3H2,1H3.
What are the key properties of 3-acetyl-3-hydroxyoxolan-2-one?
3-acetyl-3-hydroxyoxolan-2-one has a molecular weight of 144.13 g/mol, XLogP of -0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-hydroxyoxolan-2-one is sourced from PubChem (CID 11073541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).