4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid

C20H30O8 — CID 101322099

IUPAC4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCOCCCO)c(CCCOCCCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O8/c21-7-3-11-27-9-1-5-15-13-16(19(23)24)14-18(20(25)26)17(15)6-2-10-28-12-4-8-22/h13-14,21-22H,1-12H2,(H,23,24)(H,25,26)
InChIKeyCPGLHFUDGGOVRR-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.75
Rot. Bonds16

About 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid

4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid (PubChem CID 101322099) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
PubChem CID101322099
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCOCCCO)c(CCCOCCCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O8/c21-7-3-11-27-9-1-5-15-13-16(19(23)24)14-18(20(25)26)17(15)6-2-10-28-12-4-8-22/h13-14,21-22H,1-12H2,(H,23,24)(H,25,26)
InChIKeyCPGLHFUDGGOVRR-UHFFFAOYSA-N
XLogP1.75
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.75
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

4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
CID 101322087
4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322151
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
CID 67919849
2,5-bis[2-(3-hydroxypropoxy)ethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322142
4,5-bis[3-(hydroxymethoxy)propoxymethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322171
2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101322138
4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322207
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
CID 101322093
2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322125
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid (CID 101322099) is 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(CCCOCCCO)c(CCCOCCCO)c(C(=O)O)c1.
What is the InChIKey of 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid?
The InChIKey is CPGLHFUDGGOVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c21-7-3-11-27-9-1-5-15-13-16(19(23)24)14-18(20(25)26)17(15)6-2-10-28-12-4-8-22/h13-14,21-22H,1-12H2,(H,23,24)(H,25,26).
What are the key properties of 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid?
4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid has a molecular weight of 398.45 g/mol, XLogP of 1.75, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).