4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid

C14H18O5 — CID 116918300

IUPAC4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid
SMILESCOc1cc(C)c(C(=O)C(C)CC(=O)O)cc1OC
InChIInChI=1S/C14H18O5/c1-8-5-11(18-3)12(19-4)7-10(8)14(17)9(2)6-13(15)16/h5,7,9H,6H2,1-4H3,(H,15,16)
InChIKeyVBGKOGIKPPLGGB-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.31
Rot. Bonds6

About 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid

4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid (PubChem CID 116918300) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid
PubChem CID116918300
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid
SMILESCOc1cc(C)c(C(=O)C(C)CC(=O)O)cc1OC
InChIInChI=1S/C14H18O5/c1-8-5-11(18-3)12(19-4)7-10(8)14(17)9(2)6-13(15)16/h5,7,9H,6H2,1-4H3,(H,15,16)
InChIKeyVBGKOGIKPPLGGB-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

1-(4,5-dimethoxy-2-methylphenyl)-2-methylpentan-1-one
CID 43626575
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
3-amino-1-(4,5-dimethoxy-2-methylphenyl)butan-1-one
CID 116915618
4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82350041
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
CID 120614513
3-hydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 82366763
(3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid
CID 71567292
1-(4,5-dimethoxy-2-methylphenyl)butane-1,3-dione
CID 116919445
5-(2-fluoro-4,5-dimethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62935002

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid (CID 116918300) is 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid is COc1cc(C)c(C(=O)C(C)CC(=O)O)cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid?
The InChIKey is VBGKOGIKPPLGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-8-5-11(18-3)12(19-4)7-10(8)14(17)9(2)6-13(15)16/h5,7,9H,6H2,1-4H3,(H,15,16).
What are the key properties of 4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid?
4-(4,5-dimethoxy-2-methylphenyl)-3-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)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 116918300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).