5-acetyl-5-(2-methylprop-2-enyl)furan-2-one

C10H12O3 — CID 89028606

IUPAC5-acetyl-5-(2-methylprop-2-enyl)furan-2-one
SMILESC=C(C)CC1(C(C)=O)C=CC(=O)O1
InChIInChI=1S/C10H12O3/c1-7(2)6-10(8(3)11)5-4-9(12)13-10/h4-5H,1,6H2,2-3H3
InChIKeyOBGQICJXWZVJDI-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds3

About 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one

5-acetyl-5-(2-methylprop-2-enyl)furan-2-one (PubChem CID 89028606) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one.

Molecular Properties

Compound Name5-acetyl-5-(2-methylprop-2-enyl)furan-2-one
PubChem CID89028606
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-acetyl-5-(2-methylprop-2-enyl)furan-2-one
SMILESC=C(C)CC1(C(C)=O)C=CC(=O)O1
InChIInChI=1S/C10H12O3/c1-7(2)6-10(8(3)11)5-4-9(12)13-10/h4-5H,1,6H2,2-3H3
InChIKeyOBGQICJXWZVJDI-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one?
The IUPAC name of 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one (CID 89028606) is 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one.
What is the SMILES notation for 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one?
The canonical SMILES for 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one is C=C(C)CC1(C(C)=O)C=CC(=O)O1.
What is the InChIKey of 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one?
The InChIKey is OBGQICJXWZVJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)6-10(8(3)11)5-4-9(12)13-10/h4-5H,1,6H2,2-3H3.
What are the key properties of 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one?
5-acetyl-5-(2-methylprop-2-enyl)furan-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-5-(2-methylprop-2-enyl)furan-2-one is sourced from PubChem (CID 89028606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).