2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid

C12H14O8 — CID 87217155

IUPAC2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)OC(O)(O)COCCO
InChIInChI=1S/C12H14O8/c13-5-6-19-7-12(17,18)20-11(16)9-4-2-1-3-8(9)10(14)15/h1-4,13,17-18H,5-7H2,(H,14,15)
InChIKeyBJYQRRDAZQOTIL-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.81
Rot. Bonds7

About 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid

2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid (PubChem CID 87217155) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid
PubChem CID87217155
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)OC(O)(O)COCCO
InChIInChI=1S/C12H14O8/c13-5-6-19-7-12(17,18)20-11(16)9-4-2-1-3-8(9)10(14)15/h1-4,13,17-18H,5-7H2,(H,14,15)
InChIKeyBJYQRRDAZQOTIL-UHFFFAOYSA-N
XLogP-0.81
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-carboxybenzoyl)oxycarbonylbenzoic acid;2-(2-hydroxyethoxy)ethanol
CID 174967065
2-hydroxybenzoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 70560732
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
2-(2-hydroxyethylperoxycarbonyl)benzoic acid
CID 19384830
2-acetyl-3-oxobutanoic acid;2-(2-hydroxyethoxy)ethanol;phthalic acid
CID 174610219
2-[2-(2-hydroxyethoxy)ethyl-methylcarbamoyl]benzoic acid
CID 114243031
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
methanediol;phthalic acid
CID 70525231
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-[4-hydroxy-2-(2-hydroxyethoxy)butoxy]carbonylbenzoic acid
CID 141057144
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid?
The IUPAC name of 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid (CID 87217155) is 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid is O=C(O)c1ccccc1C(=O)OC(O)(O)COCCO.
What is the InChIKey of 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid?
The InChIKey is BJYQRRDAZQOTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c13-5-6-19-7-12(17,18)20-11(16)9-4-2-1-3-8(9)10(14)15/h1-4,13,17-18H,5-7H2,(H,14,15).
What are the key properties of 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid?
2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid has a molecular weight of 286.24 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dihydroxy-2-(2-hydroxyethoxy)ethoxy]carbonylbenzoic acid is sourced from PubChem (CID 87217155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).