3-acetyl-3-prop-2-enyloxolan-2-one

C9H12O3 — CID 11355697

IUPAC3-acetyl-3-prop-2-enyloxolan-2-one
SMILESC=CCC1(C(C)=O)CCOC1=O
InChIInChI=1S/C9H12O3/c1-3-4-9(7(2)10)5-6-12-8(9)11/h3H,1,4-6H2,2H3
InChIKeyBOMHYQNWTSAVMT-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds3

About 3-acetyl-3-prop-2-enyloxolan-2-one

3-acetyl-3-prop-2-enyloxolan-2-one (PubChem CID 11355697) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-acetyl-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-prop-2-enyloxolan-2-one
PubChem CID11355697
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-acetyl-3-prop-2-enyloxolan-2-one
SMILESC=CCC1(C(C)=O)CCOC1=O
InChIInChI=1S/C9H12O3/c1-3-4-9(7(2)10)5-6-12-8(9)11/h3H,1,4-6H2,2H3
InChIKeyBOMHYQNWTSAVMT-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-prop-2-enyloxolan-2-one?
The IUPAC name of 3-acetyl-3-prop-2-enyloxolan-2-one (CID 11355697) is 3-acetyl-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for 3-acetyl-3-prop-2-enyloxolan-2-one?
The canonical SMILES for 3-acetyl-3-prop-2-enyloxolan-2-one is C=CCC1(C(C)=O)CCOC1=O.
What is the InChIKey of 3-acetyl-3-prop-2-enyloxolan-2-one?
The InChIKey is BOMHYQNWTSAVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-9(7(2)10)5-6-12-8(9)11/h3H,1,4-6H2,2H3.
What are the key properties of 3-acetyl-3-prop-2-enyloxolan-2-one?
3-acetyl-3-prop-2-enyloxolan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 11355697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).