5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid

C11H12O6 — CID 139699920

IUPAC5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
SMILESCC(O)COc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H12O6/c1-6(12)5-17-9-3-7(10(13)14)2-8(4-9)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyLRQPYLOBVZGBCA-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.84
Rot. Bonds5

About 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid

5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid (PubChem CID 139699920) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
PubChem CID139699920
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
SMILESCC(O)COc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C11H12O6/c1-6(12)5-17-9-3-7(10(13)14)2-8(4-9)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyLRQPYLOBVZGBCA-UHFFFAOYSA-N
XLogP0.84
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;1-phenoxypropan-2-ol
CID 70185912
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3-ethoxycarbonyl-5-(2-methylpropoxy)benzoic acid
CID 67305199
acetic acid;1-phenoxypropan-2-ol
CID 68567525
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918
1-(3,5-difluorophenoxy)propan-2-ol
CID 62784687
3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
6-[(2R)-2-hydroxypropoxy]pyridine-3-carboxylic acid
CID 97034220
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid (CID 139699920) is 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid is CC(O)COc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is LRQPYLOBVZGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-6(12)5-17-9-3-7(10(13)14)2-8(4-9)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139699920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).