2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid

C12H16O5 — CID 171872602

IUPAC2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
SMILESCc1cc(C(O)C(O)CCO)ccc1C(=O)O
InChIInChI=1S/C12H16O5/c1-7-6-8(2-3-9(7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3,(H,16,17)
InChIKeyFOMVWJGPXGESAG-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.47
Rot. Bonds5

About 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid

2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid (PubChem CID 171872602) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
PubChem CID171872602
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
SMILESCc1cc(C(O)C(O)CCO)ccc1C(=O)O
InChIInChI=1S/C12H16O5/c1-7-6-8(2-3-9(7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3,(H,16,17)
InChIKeyFOMVWJGPXGESAG-UHFFFAOYSA-N
XLogP0.47
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
CID 170818179
2-(1,2,4-trihydroxybutyl)terephthalic acid
CID 171873150
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
CID 69415737
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
2-amino-5-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881708
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid?
The IUPAC name of 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid (CID 171872602) is 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid?
The canonical SMILES for 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid is Cc1cc(C(O)C(O)CCO)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid?
The InChIKey is FOMVWJGPXGESAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-6-8(2-3-9(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 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid?
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid has a molecular weight of 240.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid is sourced from PubChem (CID 171872602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).