1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione

C16H18O4 — CID 144612381

IUPAC1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(C)c(C(=O)CC(C)=O)cc1C
InChIInChI=1S/C16H18O4/c1-9-5-14(16(20)8-12(4)18)10(2)6-13(9)15(19)7-11(3)17/h5-6H,7-8H2,1-4H3
InChIKeyHFMRRIAWDLSXQF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.63
Rot. Bonds6

About 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione

1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione (PubChem CID 144612381) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
PubChem CID144612381
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(C)c(C(=O)CC(C)=O)cc1C
InChIInChI=1S/C16H18O4/c1-9-5-14(16(20)8-12(4)18)10(2)6-13(9)15(19)7-11(3)17/h5-6H,7-8H2,1-4H3
InChIKeyHFMRRIAWDLSXQF-UHFFFAOYSA-N
XLogP2.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
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 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
The IUPAC name of 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione (CID 144612381) is 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione is CC(=O)CC(=O)c1cc(C)c(C(=O)CC(C)=O)cc1C.
What is the InChIKey of 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
The InChIKey is HFMRRIAWDLSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-9-5-14(16(20)8-12(4)18)10(2)6-13(9)15(19)7-11(3)17/h5-6H,7-8H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione?
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione has a molecular weight of 274.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 144612381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).