1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione

C13H16O4 — CID 116919445

IUPAC1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
SMILESCOc1cc(C)c(C(=O)CC(C)=O)cc1OC
InChIInChI=1S/C13H16O4/c1-8-5-12(16-3)13(17-4)7-10(8)11(15)6-9(2)14/h5,7H,6H2,1-4H3
InChIKeyLSCGVWDEWBUFKW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.17
Rot. Bonds5

About 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione

1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione (PubChem CID 116919445) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
PubChem CID116919445
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
SMILESCOc1cc(C)c(C(=O)CC(C)=O)cc1OC
InChIInChI=1S/C13H16O4/c1-8-5-12(16-3)13(17-4)7-10(8)11(15)6-9(2)14/h5,7H,6H2,1-4H3
InChIKeyLSCGVWDEWBUFKW-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.17
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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Related Compounds

1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,3-dione
CID 94262228
2-(cyclopropylamino)-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 98784307
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
1-(4,5-dimethoxy-2-methylphenyl)-2-(2-methylphenyl)ethanone
CID 43626555
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butane-1,3-dione
CID 98579550

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione (CID 116919445) is 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione is COc1cc(C)c(C(=O)CC(C)=O)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione?
The InChIKey is LSCGVWDEWBUFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-5-12(16-3)13(17-4)7-10(8)11(15)6-9(2)14/h5,7H,6H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione?
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione has a molecular weight of 236.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 116919445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).