2-(2-ethylhexyl)-3-hexylterephthalic acid

C22H34O4 — CID 174230250

IUPAC2-(2-ethylhexyl)-3-hexylterephthalic acid
SMILESCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CC(CC)CCCC
InChIInChI=1S/C22H34O4/c1-4-7-9-10-12-17-18(21(23)24)13-14-19(22(25)26)20(17)15-16(6-3)11-8-5-2/h13-14,16H,4-12,15H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFQMXFZFMTRCLBY-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.96
Rot. Bonds13

About 2-(2-ethylhexyl)-3-hexylterephthalic acid

2-(2-ethylhexyl)-3-hexylterephthalic acid (PubChem CID 174230250) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-3-hexylterephthalic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-3-hexylterephthalic acid
PubChem CID174230250
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-(2-ethylhexyl)-3-hexylterephthalic acid
SMILESCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CC(CC)CCCC
InChIInChI=1S/C22H34O4/c1-4-7-9-10-12-17-18(21(23)24)13-14-19(22(25)26)20(17)15-16(6-3)11-8-5-2/h13-14,16H,4-12,15H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFQMXFZFMTRCLBY-UHFFFAOYSA-N
XLogP5.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.96
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-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid
CID 170305053
3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate
CID 175922587
2-decan-4-yl-3-pentylterephthalic acid
CID 122470245
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
3,4-bis(2,4-diethyloctyl)phthalic acid
CID 66941254
3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid
CID 69480695
1,2-bis(2-ethylhexyl)-3-nonylbenzene
CID 91541157

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-3-hexylterephthalic acid?
The IUPAC name of 2-(2-ethylhexyl)-3-hexylterephthalic acid (CID 174230250) is 2-(2-ethylhexyl)-3-hexylterephthalic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-3-hexylterephthalic acid?
The canonical SMILES for 2-(2-ethylhexyl)-3-hexylterephthalic acid is CCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CC(CC)CCCC.
What is the InChIKey of 2-(2-ethylhexyl)-3-hexylterephthalic acid?
The InChIKey is FQMXFZFMTRCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-7-9-10-12-17-18(21(23)24)13-14-19(22(25)26)20(17)15-16(6-3)11-8-5-2/h13-14,16H,4-12,15H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-(2-ethylhexyl)-3-hexylterephthalic acid?
2-(2-ethylhexyl)-3-hexylterephthalic acid has a molecular weight of 362.51 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-3-hexylterephthalic acid is sourced from PubChem (CID 174230250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).