2,3-bis(6-hydroxyhexyl)terephthalic acid

C20H30O6 — CID 18466289

IUPAC2,3-bis(6-hydroxyhexyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CCCCCCO)c1CCCCCCO
InChIInChI=1S/C20H30O6/c21-13-7-3-1-5-9-15-16(10-6-2-4-8-14-22)18(20(25)26)12-11-17(15)19(23)24/h11-12,21-22H,1-10,13-14H2,(H,23,24)(H,25,26)
InChIKeyWXOBOWXUWDCIGT-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.27
Rot. Bonds14

About 2,3-bis(6-hydroxyhexyl)terephthalic acid

2,3-bis(6-hydroxyhexyl)terephthalic acid (PubChem CID 18466289) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 2,3-bis(6-hydroxyhexyl)terephthalic acid.

Molecular Properties

Compound Name2,3-bis(6-hydroxyhexyl)terephthalic acid
PubChem CID18466289
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name2,3-bis(6-hydroxyhexyl)terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(CCCCCCO)c1CCCCCCO
InChIInChI=1S/C20H30O6/c21-13-7-3-1-5-9-15-16(10-6-2-4-8-14-22)18(20(25)26)12-11-17(15)19(23)24/h11-12,21-22H,1-10,13-14H2,(H,23,24)(H,25,26)
InChIKeyWXOBOWXUWDCIGT-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

2-(2-hydroxyethyl)-3-(3-hydroxypropyl)terephthalic acid
CID 175802536
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid
CID 20519540
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
CID 101322087
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid
CID 170305053
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(6-hydroxyhexyl)terephthalic acid?
The IUPAC name of 2,3-bis(6-hydroxyhexyl)terephthalic acid (CID 18466289) is 2,3-bis(6-hydroxyhexyl)terephthalic acid.
What is the SMILES notation for 2,3-bis(6-hydroxyhexyl)terephthalic acid?
The canonical SMILES for 2,3-bis(6-hydroxyhexyl)terephthalic acid is O=C(O)c1ccc(C(=O)O)c(CCCCCCO)c1CCCCCCO.
What is the InChIKey of 2,3-bis(6-hydroxyhexyl)terephthalic acid?
The InChIKey is WXOBOWXUWDCIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c21-13-7-3-1-5-9-15-16(10-6-2-4-8-14-22)18(20(25)26)12-11-17(15)19(23)24/h11-12,21-22H,1-10,13-14H2,(H,23,24)(H,25,26).
What are the key properties of 2,3-bis(6-hydroxyhexyl)terephthalic acid?
2,3-bis(6-hydroxyhexyl)terephthalic 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 2,3-bis(6-hydroxyhexyl)terephthalic acid is sourced from PubChem (CID 18466289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).