5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid

C12H16O6 — CID 171872914

IUPAC5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
SMILESCOc1ccc(C(O)C(O)CCO)c(C(=O)O)c1
InChIInChI=1S/C12H16O6/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3,(H,16,17)
InChIKeyGSGZCADYMULHRI-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.17
Rot. Bonds6

About 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid

5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid (PubChem CID 171872914) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
PubChem CID171872914
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
SMILESCOc1ccc(C(O)C(O)CCO)c(C(=O)O)c1
InChIInChI=1S/C12H16O6/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3,(H,16,17)
InChIKeyGSGZCADYMULHRI-UHFFFAOYSA-N
XLogP0.17
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
2-(4-chloro-1,2-dihydroxybutyl)-5-methoxybenzamide
CID 171894472
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzamide
CID 171899846
2-(3-amino-1,2-dihydroxypropyl)-5-methoxybenzohydrazide
CID 170828917
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid?
The IUPAC name of 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid (CID 171872914) is 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid.
What is the SMILES notation for 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid?
The canonical SMILES for 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid is COc1ccc(C(O)C(O)CCO)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid?
The InChIKey is GSGZCADYMULHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid?
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid has a molecular weight of 256.25 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid is sourced from PubChem (CID 171872914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).