2-decan-4-yl-3-pentylterephthalic acid

C23H36O4 — CID 122470245

IUPAC2-decan-4-yl-3-pentylterephthalic acid
SMILESCCCCCCC(CCC)c1c(C(=O)O)ccc(C(=O)O)c1CCCCC
InChIInChI=1S/C23H36O4/c1-4-7-9-11-13-17(12-6-3)21-18(14-10-8-5-2)19(22(24)25)15-16-20(21)23(26)27/h15-17H,4-14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyHDKJBIMSZCRPKW-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.67
Rot. Bonds14

About 2-decan-4-yl-3-pentylterephthalic acid

2-decan-4-yl-3-pentylterephthalic acid (PubChem CID 122470245) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-decan-4-yl-3-pentylterephthalic acid.

Molecular Properties

Compound Name2-decan-4-yl-3-pentylterephthalic acid
PubChem CID122470245
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-decan-4-yl-3-pentylterephthalic acid
SMILESCCCCCCC(CCC)c1c(C(=O)O)ccc(C(=O)O)c1CCCCC
InChIInChI=1S/C23H36O4/c1-4-7-9-11-13-17(12-6-3)21-18(14-10-8-5-2)19(22(24)25)15-16-20(21)23(26)27/h15-17H,4-14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyHDKJBIMSZCRPKW-UHFFFAOYSA-N
XLogP6.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.67
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-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
3,4-di(decan-4-yl)phthalic acid
CID 118111272
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
4-ethyl-2-hexyl-3-(2-methyldecyl)benzoic acid
CID 170305053
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
CID 57159982
3-(3-carboxy-6-hydroxy-2-tetracosylphenyl)sulfonyl-4-hydroxy-2-tetracosylbenzoic acid
CID 88605022

Frequently Asked Questions

What is the IUPAC name of 2-decan-4-yl-3-pentylterephthalic acid?
The IUPAC name of 2-decan-4-yl-3-pentylterephthalic acid (CID 122470245) is 2-decan-4-yl-3-pentylterephthalic acid.
What is the SMILES notation for 2-decan-4-yl-3-pentylterephthalic acid?
The canonical SMILES for 2-decan-4-yl-3-pentylterephthalic acid is CCCCCCC(CCC)c1c(C(=O)O)ccc(C(=O)O)c1CCCCC.
What is the InChIKey of 2-decan-4-yl-3-pentylterephthalic acid?
The InChIKey is HDKJBIMSZCRPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-7-9-11-13-17(12-6-3)21-18(14-10-8-5-2)19(22(24)25)15-16-20(21)23(26)27/h15-17H,4-14H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-decan-4-yl-3-pentylterephthalic acid?
2-decan-4-yl-3-pentylterephthalic acid has a molecular weight of 376.54 g/mol, XLogP of 6.67, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decan-4-yl-3-pentylterephthalic acid is sourced from PubChem (CID 122470245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).