3-(2-hydroxybutanoyloxycarbonyl)benzoic acid

C12H12O6 — CID 174611805

IUPAC3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
SMILESCCC(O)C(=O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O6/c1-2-9(13)12(17)18-11(16)8-5-3-4-7(6-8)10(14)15/h3-6,9,13H,2H2,1H3,(H,14,15)
InChIKeyLHPKHJGYIPDTIU-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.84
Rot. Bonds4

About 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid

3-(2-hydroxybutanoyloxycarbonyl)benzoic acid (PubChem CID 174611805) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
PubChem CID174611805
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
SMILESCCC(O)C(=O)OC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C12H12O6/c1-2-9(13)12(17)18-11(16)8-5-3-4-7(6-8)10(14)15/h3-6,9,13H,2H2,1H3,(H,14,15)
InChIKeyLHPKHJGYIPDTIU-UHFFFAOYSA-N
XLogP0.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate
CID 141266560
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
bis(2-methylpropanoyl) benzene-1,3-dicarboxylate
CID 57078360
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
2,3-dihydroxypropanoyl benzoate
CID 87057662
3-ethylsulfonyloxycarbonylbenzoic acid
CID 174987299

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid?
The IUPAC name of 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid (CID 174611805) is 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid?
The canonical SMILES for 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid is CCC(O)C(=O)OC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid?
The InChIKey is LHPKHJGYIPDTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-2-9(13)12(17)18-11(16)8-5-3-4-7(6-8)10(14)15/h3-6,9,13H,2H2,1H3,(H,14,15).
What are the key properties of 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid?
3-(2-hydroxybutanoyloxycarbonyl)benzoic acid has a molecular weight of 252.22 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutanoyloxycarbonyl)benzoic acid is sourced from PubChem (CID 174611805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).