3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one

C12H18O4 — CID 134975814

IUPAC3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one
SMILESCC(=O)C1=C(C)C(C)(COC(C)C)OC1=O
InChIInChI=1S/C12H18O4/c1-7(2)15-6-12(5)8(3)10(9(4)13)11(14)16-12/h7H,6H2,1-5H3
InChIKeyNGLVNSJRQRVPGZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.63
Rot. Bonds4

About 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one

3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one (PubChem CID 134975814) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one.

Molecular Properties

Compound Name3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one
PubChem CID134975814
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one
SMILESCC(=O)C1=C(C)C(C)(COC(C)C)OC1=O
InChIInChI=1S/C12H18O4/c1-7(2)15-6-12(5)8(3)10(9(4)13)11(14)16-12/h7H,6H2,1-5H3
InChIKeyNGLVNSJRQRVPGZ-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one?
The IUPAC name of 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one (CID 134975814) is 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one.
What is the SMILES notation for 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one?
The canonical SMILES for 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one is CC(=O)C1=C(C)C(C)(COC(C)C)OC1=O.
What is the InChIKey of 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one?
The InChIKey is NGLVNSJRQRVPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7(2)15-6-12(5)8(3)10(9(4)13)11(14)16-12/h7H,6H2,1-5H3.
What are the key properties of 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one?
3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,5-dimethyl-5-(propan-2-yloxymethyl)furan-2-one is sourced from PubChem (CID 134975814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).