1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione

C14H20O4 — CID 11161089

IUPAC1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione
SMILESCC(C)C(=O)C(C)(C)C(=O)C1=CC(C)(C)OC1=O
InChIInChI=1S/C14H20O4/c1-8(2)10(15)14(5,6)11(16)9-7-13(3,4)18-12(9)17/h7-8H,1-6H3
InChIKeyXSGYBCGTRHDXAG-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.07
Rot. Bonds4

About 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione

1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione (PubChem CID 11161089) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione.

Molecular Properties

Compound Name1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione
PubChem CID11161089
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione
SMILESCC(C)C(=O)C(C)(C)C(=O)C1=CC(C)(C)OC1=O
InChIInChI=1S/C14H20O4/c1-8(2)10(15)14(5,6)11(16)9-7-13(3,4)18-12(9)17/h7-8H,1-6H3
InChIKeyXSGYBCGTRHDXAG-UHFFFAOYSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione?
The IUPAC name of 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione (CID 11161089) is 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione.
What is the SMILES notation for 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione?
The canonical SMILES for 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione is CC(C)C(=O)C(C)(C)C(=O)C1=CC(C)(C)OC1=O.
What is the InChIKey of 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione?
The InChIKey is XSGYBCGTRHDXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)10(15)14(5,6)11(16)9-7-13(3,4)18-12(9)17/h7-8H,1-6H3.
What are the key properties of 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione?
1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione has a molecular weight of 252.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2-oxofuran-3-yl)-2,2,4-trimethylpentane-1,3-dione is sourced from PubChem (CID 11161089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).