4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid

C14H18O5 — CID 116918432

IUPAC4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc(C)c(C(=O)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C14H18O5/c1-8-6-12(18-3)13(19-4)7-10(8)11(15)5-9(2)14(16)17/h6-7,9H,5H2,1-4H3,(H,16,17)
InChIKeyXYZTVNOIAWOJDZ-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.31
Rot. Bonds6

About 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid

4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid (PubChem CID 116918432) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
PubChem CID116918432
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc(C)c(C(=O)CC(C)C(=O)O)cc1OC
InChIInChI=1S/C14H18O5/c1-8-6-12(18-3)13(19-4)7-10(8)11(15)5-9(2)14(16)17/h6-7,9H,5H2,1-4H3,(H,16,17)
InChIKeyXYZTVNOIAWOJDZ-UHFFFAOYSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid
CID 116918300
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutan-1-one
CID 94978273
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918457
1-(4,5-dimethoxy-2-methylphenyl)-2-methylpentan-1-one
CID 43626575
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
2-[[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513634
(2S)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 170776979
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-3-methylbutan-1-one
CID 116916091

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid (CID 116918432) is 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid is COc1cc(C)c(C(=O)CC(C)C(=O)O)cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid?
The InChIKey is XYZTVNOIAWOJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-8-6-12(18-3)13(19-4)7-10(8)11(15)5-9(2)14(16)17/h6-7,9H,5H2,1-4H3,(H,16,17).
What are the key properties of 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid?
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 116918432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).