3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid

C11H12O6 — CID 171877534

IUPAC3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
SMILESO=C(O)CC(O)C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O6/c12-8(5-9(13)14)10(15)6-2-1-3-7(4-6)11(16)17/h1-4,8,10,12,15H,5H2,(H,13,14)(H,16,17)
InChIKeySZWYLSIYTGRNNU-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.25
Rot. Bonds5

About 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid

3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid (PubChem CID 171877534) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid.

Molecular Properties

Compound Name3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
PubChem CID171877534
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
SMILESO=C(O)CC(O)C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O6/c12-8(5-9(13)14)10(15)6-2-1-3-7(4-6)11(16)17/h1-4,8,10,12,15H,5H2,(H,13,14)(H,16,17)
InChIKeySZWYLSIYTGRNNU-UHFFFAOYSA-N
XLogP0.25
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
3,4-dihydroxy-4-(3-piperidin-1-ylphenyl)butanoic acid
CID 171878501
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878650
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid?
The IUPAC name of 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid (CID 171877534) is 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid.
What is the SMILES notation for 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid?
The canonical SMILES for 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid is O=C(O)CC(O)C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid?
The InChIKey is SZWYLSIYTGRNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c12-8(5-9(13)14)10(15)6-2-1-3-7(4-6)11(16)17/h1-4,8,10,12,15H,5H2,(H,13,14)(H,16,17).
What are the key properties of 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid?
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid has a molecular weight of 240.21 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid is sourced from PubChem (CID 171877534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).