2-(2,3-dihydroxypropoxy)benzoic acid;hydrate

C10H14O6 — CID 141305923

IUPAC2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
SMILESO.O=C(O)c1ccccc1OCC(O)CO
InChIInChI=1S/C10H12O5.H2O/c11-5-7(12)6-15-9-4-2-1-3-8(9)10(13)14;/h1-4,7,11-12H,5-6H2,(H,13,14);1H2
InChIKeyHLSKXILMEHZIIR-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.71
Rot. Bonds5

About 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate

2-(2,3-dihydroxypropoxy)benzoic acid;hydrate (PubChem CID 141305923) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate.

Molecular Properties

Compound Name2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
PubChem CID141305923
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
SMILESO.O=C(O)c1ccccc1OCC(O)CO
InChIInChI=1S/C10H12O5.H2O/c11-5-7(12)6-15-9-4-2-1-3-8(9)10(13)14;/h1-4,7,11-12H,5-6H2,(H,13,14);1H2
InChIKeyHLSKXILMEHZIIR-UHFFFAOYSA-N
XLogP-0.71
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid
CID 54086744
2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
3-[2-[2-[2-(2,3-dihydroxypropoxy)phenoxy]ethoxy]phenoxy]propane-1,2-diol
CID 24843324
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
CID 23618020
3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol
CID 82849492
3-[2-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]propane-1,2-diol
CID 70549561
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
CID 21162592
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate?
The IUPAC name of 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate (CID 141305923) is 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate.
What is the SMILES notation for 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate?
The canonical SMILES for 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate is O.O=C(O)c1ccccc1OCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate?
The InChIKey is HLSKXILMEHZIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5.H2O/c11-5-7(12)6-15-9-4-2-1-3-8(9)10(13)14;/h1-4,7,11-12H,5-6H2,(H,13,14);1H2.
What are the key properties of 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate?
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate has a molecular weight of 230.22 g/mol, XLogP of -0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropoxy)benzoic acid;hydrate is sourced from PubChem (CID 141305923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).