4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid

C20H30O14 — CID 101322207

IUPAC4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(COCOCOCOCCO)c(COCOCOCOCCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O14/c21-1-3-27-9-31-13-33-11-29-7-16-5-15(19(23)24)6-17(20(25)26)18(16)8-30-12-34-14-32-10-28-4-2-22/h5-6,21-22H,1-4,7-14H2,(H,23,24)(H,25,26)
InChIKeyBMSOLZPNHKTCBQ-UHFFFAOYSA-N
MW494.45 g/mol
LogP-0.05
Rot. Bonds22

About 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid

4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid (PubChem CID 101322207) has the molecular formula C20H30O14 and a molecular weight of 494.45 g/mol. Its IUPAC name is 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid
PubChem CID101322207
Molecular FormulaC20H30O14
Molecular Weight494.45 g/mol
Exact Mass494.16
IUPAC Name4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(COCOCOCOCCO)c(COCOCOCOCCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O14/c21-1-3-27-9-31-13-33-11-29-7-16-5-15(19(23)24)6-17(20(25)26)18(16)8-30-12-34-14-32-10-28-4-2-22/h5-6,21-22H,1-4,7-14H2,(H,23,24)(H,25,26)
InChIKeyBMSOLZPNHKTCBQ-UHFFFAOYSA-N
XLogP-0.05
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-(hydroxymethoxy)propoxymethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322171
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322151
4,6-bis[2-(2-hydroxyethoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101322056
4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322099
2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322073
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322125
2,5-bis[3-(hydroxymethoxymethoxy)propoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322158
4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
CID 101322087
2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101322138
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid (CID 101322207) is 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(COCOCOCOCCO)c(COCOCOCOCCO)c(C(=O)O)c1.
What is the InChIKey of 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is BMSOLZPNHKTCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O14/c21-1-3-27-9-31-13-33-11-29-7-16-5-15(19(23)24)6-17(20(25)26)18(16)8-30-12-34-14-32-10-28-4-2-22/h5-6,21-22H,1-4,7-14H2,(H,23,24)(H,25,26).
What are the key properties of 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid?
4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 494.45 g/mol, XLogP of -0.05, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).