4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid

C20H30O6 — CID 101322087

IUPAC4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCCCCO)c(CCCCCCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O6/c21-11-7-3-1-5-9-15-13-16(19(23)24)14-18(20(25)26)17(15)10-6-2-4-8-12-22/h13-14,21-22H,1-12H2,(H,23,24)(H,25,26)
InChIKeyGNSHMZOZGWPEAL-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.27
Rot. Bonds14

About 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid

4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid (PubChem CID 101322087) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
PubChem CID101322087
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCCCCCO)c(CCCCCCO)c(C(=O)O)c1
InChIInChI=1S/C20H30O6/c21-11-7-3-1-5-9-15-13-16(19(23)24)14-18(20(25)26)17(15)10-6-2-4-8-12-22/h13-14,21-22H,1-12H2,(H,23,24)(H,25,26)
InChIKeyGNSHMZOZGWPEAL-UHFFFAOYSA-N
XLogP3.27
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322099
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
4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322151
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
2-heptadecylterephthalic acid
CID 19597057
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380
2-(6-hydroxyhexyl)cycloprop-2-en-1-one
CID 10975707
butane-1,4-diol;3,4,5-trihydroxybenzoic acid
CID 20505808

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid (CID 101322087) is 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(CCCCCCO)c(CCCCCCO)c(C(=O)O)c1.
What is the InChIKey of 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid?
The InChIKey is GNSHMZOZGWPEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c21-11-7-3-1-5-9-15-13-16(19(23)24)14-18(20(25)26)17(15)10-6-2-4-8-12-22/h13-14,21-22H,1-12H2,(H,23,24)(H,25,26).
What are the key properties of 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid?
4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid has a molecular weight of 366.45 g/mol, XLogP of 3.27, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).