2,3-di(icosyl)terephthalic acid

C48H86O4 — CID 89482295

IUPAC2,3-di(icosyl)terephthalic acid
SMILESCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-44(46(48(51)52)42-41-45(43)47(49)50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyROFOGZPJXZVEDC-UHFFFAOYSA-N
MW727.21 g/mol
LogP16.25
Rot. Bonds40

About 2,3-di(icosyl)terephthalic acid

2,3-di(icosyl)terephthalic acid (PubChem CID 89482295) has the molecular formula C48H86O4 and a molecular weight of 727.21 g/mol. Its IUPAC name is 2,3-di(icosyl)terephthalic acid.

Molecular Properties

Compound Name2,3-di(icosyl)terephthalic acid
PubChem CID89482295
Molecular FormulaC48H86O4
Molecular Weight727.21 g/mol
Exact Mass726.65
IUPAC Name2,3-di(icosyl)terephthalic acid
SMILESCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-44(46(48(51)52)42-41-45(43)47(49)50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3,(H,49,50)(H,51,52)
InChIKeyROFOGZPJXZVEDC-UHFFFAOYSA-N
XLogP16.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.21
LogP ≤ 516.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
3-heptadecyl-4-methylphthalic acid
CID 69470656
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
4-ethyl-3-pentadecylphthalic acid
CID 69473605

Frequently Asked Questions

What is the IUPAC name of 2,3-di(icosyl)terephthalic acid?
The IUPAC name of 2,3-di(icosyl)terephthalic acid (CID 89482295) is 2,3-di(icosyl)terephthalic acid.
What is the SMILES notation for 2,3-di(icosyl)terephthalic acid?
The canonical SMILES for 2,3-di(icosyl)terephthalic acid is CCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(icosyl)terephthalic acid?
The InChIKey is ROFOGZPJXZVEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-44(46(48(51)52)42-41-45(43)47(49)50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3,(H,49,50)(H,51,52).
What are the key properties of 2,3-di(icosyl)terephthalic acid?
2,3-di(icosyl)terephthalic acid has a molecular weight of 727.21 g/mol, XLogP of 16.25, 40 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(icosyl)terephthalic acid is sourced from PubChem (CID 89482295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).