4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid

C14H18O6 — CID 171896155

IUPAC4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
SMILESCOC(=O)CC(O)C(O)c1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C14H18O6/c1-7-4-9(5-8(2)12(7)14(18)19)13(17)10(15)6-11(16)20-3/h4-5,10,13,15,17H,6H2,1-3H3,(H,18,19)
InChIKeyGUHQWGDSICKMCW-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.96
Rot. Bonds5

About 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid

4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid (PubChem CID 171896155) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
PubChem CID171896155
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid
SMILESCOC(=O)CC(O)C(O)c1cc(C)c(C(=O)O)c(C)c1
InChIInChI=1S/C14H18O6/c1-7-4-9(5-8(2)12(7)14(18)19)13(17)10(15)6-11(16)20-3/h4-5,10,13,15,17H,6H2,1-3H3,(H,18,19)
InChIKeyGUHQWGDSICKMCW-UHFFFAOYSA-N
XLogP0.96
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
CID 171862598
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-methylthiophene-2-carboxylic acid
CID 171895444
methyl 4-[3,5-difluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutanoate
CID 171895944
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 171896606

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid (CID 171896155) is 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid is COC(=O)CC(O)C(O)c1cc(C)c(C(=O)O)c(C)c1.
What is the InChIKey of 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid?
The InChIKey is GUHQWGDSICKMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-7-4-9(5-8(2)12(7)14(18)19)13(17)10(15)6-11(16)20-3/h4-5,10,13,15,17H,6H2,1-3H3,(H,18,19).
What are the key properties of 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid?
4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid has a molecular weight of 282.29 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 171896155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).