4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid

C11H12O6 — CID 139699918

IUPAC4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
SMILESCC(O)COc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C11H12O6/c1-6(12)5-17-9-3-2-7(10(13)14)4-8(9)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFWGVEJVXUYWWBD-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.84
Rot. Bonds5

About 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid

4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid (PubChem CID 139699918) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
PubChem CID139699918
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
SMILESCC(O)COc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C11H12O6/c1-6(12)5-17-9-3-2-7(10(13)14)4-8(9)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFWGVEJVXUYWWBD-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

3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 139699705
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
2-[2-(2-hydroxypropoxy)propyl]terephthalic acid
CID 139699704
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
5-methoxy-2-(3,3,3-trifluoro-2-hydroxypropoxy)benzoic acid
CID 63899578
6-[(2R)-2-hydroxypropoxy]pyridine-3-carboxylic acid
CID 97034220
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
benzoic acid;1-phenoxypropan-2-ol
CID 70185912

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid (CID 139699918) is 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid is CC(O)COc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is FWGVEJVXUYWWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-6(12)5-17-9-3-2-7(10(13)14)4-8(9)11(15)16/h2-4,6,12H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid?
4-(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 4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139699918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).