4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid

C12H14O6 — CID 139624390

IUPAC4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(CCO)cc1CCO
InChIInChI=1S/C12H14O6/c13-3-1-7-5-8(2-4-14)10(12(17)18)6-9(7)11(15)16/h5-6,13-14H,1-4H2,(H,15,16)(H,17,18)
InChIKeyXALZVYRLSFQYHV-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.15
Rot. Bonds6

About 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid

4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid (PubChem CID 139624390) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
PubChem CID139624390
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(CCO)cc1CCO
InChIInChI=1S/C12H14O6/c13-3-1-7-5-8(2-4-14)10(12(17)18)6-9(7)11(15)16/h5-6,13-14H,1-4H2,(H,15,16)(H,17,18)
InChIKeyXALZVYRLSFQYHV-UHFFFAOYSA-N
XLogP0.15
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-bis(2-hydroxyethyl)terephthalic acid
CID 175518382
4,6-bis[2-(2-hydroxyethoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101322056
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-[2-(2-hydroxyethyl)phenyl]sulfanylbenzoic acid
CID 170908709
4-(2-hydroxyethyl)thiophene-3-carboxylic acid
CID 119086084
methanediol;phthalic acid
CID 70525231
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
2-(2-hydroxyethyl)-3-(3-hydroxypropyl)terephthalic acid
CID 175802536
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid (CID 139624390) is 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(CCO)cc1CCO.
What is the InChIKey of 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is XALZVYRLSFQYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-3-1-7-5-8(2-4-14)10(12(17)18)6-9(7)11(15)16/h5-6,13-14H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid?
4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139624390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).