5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid

C13H12O9 — CID 141230542

IUPAC5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)OCCCO)cc1C(=O)O
InChIInChI=1S/C13H12O9/c14-2-1-3-22-13(21)9-5-7(11(17)18)6(10(15)16)4-8(9)12(19)20/h4-5,14H,1-3H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeySPWHFOVSRQHJEC-UHFFFAOYSA-N
MW312.23 g/mol
LogP0.32
Rot. Bonds7

About 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid

5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid (PubChem CID 141230542) has the molecular formula C13H12O9 and a molecular weight of 312.23 g/mol. Its IUPAC name is 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
PubChem CID141230542
Molecular FormulaC13H12O9
Molecular Weight312.23 g/mol
Exact Mass312.05
IUPAC Name5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)OCCCO)cc1C(=O)O
InChIInChI=1S/C13H12O9/c14-2-1-3-22-13(21)9-5-7(11(17)18)6(10(15)16)4-8(9)12(19)20/h4-5,14H,1-3H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeySPWHFOVSRQHJEC-UHFFFAOYSA-N
XLogP0.32
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis(2-sulfanylethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139940803
4,5-bis(2-sulfanylethoxycarbonyl)phthalic acid
CID 126540786
4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid
CID 20519540
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
3-hydroxypropyl 2,4-dimethoxybenzoate
CID 116863011
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid (CID 141230542) is 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)OCCCO)cc1C(=O)O.
What is the InChIKey of 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is SPWHFOVSRQHJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O9/c14-2-1-3-22-13(21)9-5-7(11(17)18)6(10(15)16)4-8(9)12(19)20/h4-5,14H,1-3H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid?
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 312.23 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 141230542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).