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

C13H16O6 — CID 139699705

IUPAC4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESCC(O)COCCc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H16O6/c1-8(14)7-19-5-4-9-2-3-10(12(15)16)6-11(9)13(17)18/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyZYAPOOVWRGFWRH-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.02
Rot. Bonds7

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

4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 139699705) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID139699705
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESCC(O)COCCc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H16O6/c1-8(14)7-19-5-4-9-2-3-10(12(15)16)6-11(9)13(17)18/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyZYAPOOVWRGFWRH-UHFFFAOYSA-N
XLogP1.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
2-[2-(2-hydroxypropoxy)propyl]terephthalic acid
CID 139699704
4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
CID 67630711
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
4-bromo-3-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 114103852
3-acetyl-4-(2-methylpropoxy)benzoic acid
CID 97033854
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
1-[2-[2-(2-hydroxyethyl)-4-[2-(2-hydroxypropoxy)ethoxy]phenyl]ethoxy]propan-2-ol
CID 139698251

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid (CID 139699705) is 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid is CC(O)COCCc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZYAPOOVWRGFWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-8(14)7-19-5-4-9-2-3-10(12(15)16)6-11(9)13(17)18/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid?
4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxypropoxy)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139699705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).