3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid

C13H16O6 — CID 171895900

IUPAC3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
SMILESCOC(=O)CC(O)C(O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H16O6/c1-7-8(4-3-5-9(7)13(17)18)12(16)10(14)6-11(15)19-2/h3-5,10,12,14,16H,6H2,1-2H3,(H,17,18)
InChIKeyBNJGNSMUQSTRBJ-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.65
Rot. Bonds5

About 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid

3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid (PubChem CID 171895900) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
PubChem CID171895900
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid
SMILESCOC(=O)CC(O)C(O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C13H16O6/c1-7-8(4-3-5-9(7)13(17)18)12(16)10(14)6-11(15)19-2/h3-5,10,12,14,16H,6H2,1-2H3,(H,17,18)
InChIKeyBNJGNSMUQSTRBJ-UHFFFAOYSA-N
XLogP0.65
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoate
CID 171896268
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
2-[[2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoyl]amino]acetic acid
CID 171896757
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
methyl 4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895459
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
methyl 3,4-dihydroxy-4-(2-propan-2-yloxyphenyl)butanoate
CID 171895922
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384
methyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171896022
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid?
The IUPAC name of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid (CID 171895900) is 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid is COC(=O)CC(O)C(O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid?
The InChIKey is BNJGNSMUQSTRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-8(4-3-5-9(7)13(17)18)12(16)10(14)6-11(15)19-2/h3-5,10,12,14,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid?
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-methylbenzoic acid is sourced from PubChem (CID 171895900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).