4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione

C15H20O4 — CID 55114433

IUPAC4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione
SMILESCOC(OC)C(=O)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O4/c1-10(2)11-5-7-12(8-6-11)13(16)9-14(17)15(18-3)19-4/h5-8,10,15H,9H2,1-4H3
InChIKeyZVFBIWAXLYKFEX-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.57
Rot. Bonds7

About 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione

4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione (PubChem CID 55114433) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione
PubChem CID55114433
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione
SMILESCOC(OC)C(=O)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O4/c1-10(2)11-5-7-12(8-6-11)13(16)9-14(17)15(18-3)19-4/h5-8,10,15H,9H2,1-4H3
InChIKeyZVFBIWAXLYKFEX-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
1-(4-propan-2-ylphenyl)hexane-1,3-dione
CID 61393311
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
methyl 4-[2-[(4-propan-2-ylbenzoyl)amino]acetyl]benzoate
CID 164863189
2-(3-methylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43798558
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
2-methyl-N-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]propanamide
CID 94266974
2-butoxy-1-(4-propan-2-ylphenyl)ethanone
CID 43801215
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione?
The IUPAC name of 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione (CID 55114433) is 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione.
What is the SMILES notation for 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione?
The canonical SMILES for 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione is COC(OC)C(=O)CC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione?
The InChIKey is ZVFBIWAXLYKFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(2)11-5-7-12(8-6-11)13(16)9-14(17)15(18-3)19-4/h5-8,10,15H,9H2,1-4H3.
What are the key properties of 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione?
4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione is sourced from PubChem (CID 55114433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).