3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid

C11H14O5 — CID 170818131

IUPAC3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1C(O)C(O)CO
InChIInChI=1S/C11H14O5/c1-6-3-2-4-7(11(15)16)9(6)10(14)8(13)5-12/h2-4,8,10,12-14H,5H2,1H3,(H,15,16)
InChIKeyANTOFIMSBPTDNK-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.08
Rot. Bonds4

About 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid

3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid (PubChem CID 170818131) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid
PubChem CID170818131
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1C(O)C(O)CO
InChIInChI=1S/C11H14O5/c1-6-3-2-4-7(11(15)16)9(6)10(14)8(13)5-12/h2-4,8,10,12-14H,5H2,1H3,(H,15,16)
InChIKeyANTOFIMSBPTDNK-UHFFFAOYSA-N
XLogP0.08
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513881
2-(1,2-dihydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19021133
2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-fluorobenzoic acid
CID 171897648
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
3-amino-2-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171866557
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid?
The IUPAC name of 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid (CID 170818131) is 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid?
The canonical SMILES for 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid is Cc1cccc(C(=O)O)c1C(O)C(O)CO.
What is the InChIKey of 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid?
The InChIKey is ANTOFIMSBPTDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-3-2-4-7(11(15)16)9(6)10(14)8(13)5-12/h2-4,8,10,12-14H,5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid?
3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,2,3-trihydroxypropyl)benzoic acid is sourced from PubChem (CID 170818131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).