3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid

C11H12O6 — CID 18916248

IUPAC3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)OC(CO)CO)c1
InChIInChI=1S/C11H12O6/c12-5-9(6-13)17-11(16)8-3-1-2-7(4-8)10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)
InChIKeyGDZJHVVQPANJEB-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.11
Rot. Bonds5

About 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid

3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid (PubChem CID 18916248) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
PubChem CID18916248
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)OC(CO)CO)c1
InChIInChI=1S/C11H12O6/c12-5-9(6-13)17-11(16)8-3-1-2-7(4-8)10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)
InChIKeyGDZJHVVQPANJEB-UHFFFAOYSA-N
XLogP-0.11
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 162373953
3-tridecan-4-yloxycarbonylbenzoic acid
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3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453631
3-(3,3-dihydroxybutan-2-yloxycarbonyl)benzoic acid
CID 174675911
CID 159629695
CID 159629695
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid (CID 18916248) is 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid is O=C(O)c1cccc(C(=O)OC(CO)CO)c1.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid?
The InChIKey is GDZJHVVQPANJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c12-5-9(6-13)17-11(16)8-3-1-2-7(4-8)10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15).
What are the key properties of 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid?
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid has a molecular weight of 240.21 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 18916248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).