2-(2,2-dihydroxypropoxycarbonyl)benzoic acid

C11H12O6 — CID 172836525

IUPAC2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
SMILESCC(O)(O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H12O6/c1-11(15,16)6-17-10(14)8-5-3-2-4-7(8)9(12)13/h2-5,15-16H,6H2,1H3,(H,12,13)
InChIKeyWFJQDNNVQAUSON-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.24
Rot. Bonds4

About 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid

2-(2,2-dihydroxypropoxycarbonyl)benzoic acid (PubChem CID 172836525) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
PubChem CID172836525
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
SMILESCC(O)(O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H12O6/c1-11(15,16)6-17-10(14)8-5-3-2-4-7(8)9(12)13/h2-5,15-16H,6H2,1H3,(H,12,13)
InChIKeyWFJQDNNVQAUSON-UHFFFAOYSA-N
XLogP0.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-(aminomethoxycarbonyl)benzoic acid;ethane;molecular hydrogen
CID 178047653
potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
CID 131740285
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
CID 154405677
2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid
CID 156770973
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
CID 6421945

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid?
The IUPAC name of 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid (CID 172836525) is 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid is CC(O)(O)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid?
The InChIKey is WFJQDNNVQAUSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-11(15,16)6-17-10(14)8-5-3-2-4-7(8)9(12)13/h2-5,15-16H,6H2,1H3,(H,12,13).
What are the key properties of 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid?
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid has a molecular weight of 240.21 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxypropoxycarbonyl)benzoic acid is sourced from PubChem (CID 172836525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).