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

C20H30O12 — CID 101322151

IUPAC4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCOCOCOCO)c(CCCOCOCOCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O12/c21-9-29-13-31-11-27-5-1-3-15-7-16(19(23)24)8-18(20(25)26)17(15)4-2-6-28-12-32-14-30-10-22/h7-8,21-22H,1-6,9-14H2,(H,23,24)(H,25,26)
InChIKeyQRTRRQNJRWLXHU-UHFFFAOYSA-N
MW462.45 g/mol
LogP0.78
Rot. Bonds20

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

4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid (PubChem CID 101322151) has the molecular formula C20H30O12 and a molecular weight of 462.45 g/mol. Its IUPAC name is 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
PubChem CID101322151
Molecular FormulaC20H30O12
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCOCOCOCO)c(CCCOCOCOCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O12/c21-9-29-13-31-11-27-5-1-3-15-7-16(19(23)24)8-18(20(25)26)17(15)4-2-6-28-12-32-14-30-10-22/h7-8,21-22H,1-6,9-14H2,(H,23,24)(H,25,26)
InChIKeyQRTRRQNJRWLXHU-UHFFFAOYSA-N
XLogP0.78
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322099
4,5-bis[3-(hydroxymethoxy)propoxymethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322171
4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
CID 101322087
4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322207
2,5-bis[3-(hydroxymethoxymethoxy)propoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322158
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322125
2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101322138
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
CID 67919849
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101321980
methanol;3,4,5-trihexylbenzoic acid
CID 18509998

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid (CID 101322151) is 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(CCCOCOCOCO)c(CCCOCOCOCO)c(C(=O)O)c1.
What is the InChIKey of 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
The InChIKey is QRTRRQNJRWLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O12/c21-9-29-13-31-11-27-5-1-3-15-7-16(19(23)24)8-18(20(25)26)17(15)4-2-6-28-12-32-14-30-10-22/h7-8,21-22H,1-6,9-14H2,(H,23,24)(H,25,26).
What are the key properties of 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid has a molecular weight of 462.45 g/mol, XLogP of 0.78, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).