2-(4-nonylphenyl)octanedioic acid

C23H36O4 — CID 139433835

IUPAC2-(4-nonylphenyl)octanedioic acid
SMILESCCCCCCCCCc1ccc(C(CCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H36O4/c1-2-3-4-5-6-7-9-12-19-15-17-20(18-16-19)21(23(26)27)13-10-8-11-14-22(24)25/h15-18,21H,2-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyOHVJGHSYXIQEOV-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.18
Rot. Bonds16

About 2-(4-nonylphenyl)octanedioic acid

2-(4-nonylphenyl)octanedioic acid (PubChem CID 139433835) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-(4-nonylphenyl)octanedioic acid.

Molecular Properties

Compound Name2-(4-nonylphenyl)octanedioic acid
PubChem CID139433835
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-(4-nonylphenyl)octanedioic acid
SMILESCCCCCCCCCc1ccc(C(CCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C23H36O4/c1-2-3-4-5-6-7-9-12-19-15-17-20(18-16-19)21(23(26)27)13-10-8-11-14-22(24)25/h15-18,21H,2-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyOHVJGHSYXIQEOV-UHFFFAOYSA-N
XLogP6.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.18
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-phenyloctadecanedioic acid
CID 23016344
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CID 172706688
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CID 28931398
2-(4-fluorophenyl)nonanoic acid
CID 79434490
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
2-(4-fluorophenyl)heptanoic acid
CID 79435490
3-[4-(4-carboxybutyl)phenyl]hexanoic acid
CID 139936644
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
2-(4-formylphenyl)octanoic acid
CID 141188733
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
7-(4-hexylphenoxy)heptanoic acid
CID 54502336

Frequently Asked Questions

What is the IUPAC name of 2-(4-nonylphenyl)octanedioic acid?
The IUPAC name of 2-(4-nonylphenyl)octanedioic acid (CID 139433835) is 2-(4-nonylphenyl)octanedioic acid.
What is the SMILES notation for 2-(4-nonylphenyl)octanedioic acid?
The canonical SMILES for 2-(4-nonylphenyl)octanedioic acid is CCCCCCCCCc1ccc(C(CCCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-nonylphenyl)octanedioic acid?
The InChIKey is OHVJGHSYXIQEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-2-3-4-5-6-7-9-12-19-15-17-20(18-16-19)21(23(26)27)13-10-8-11-14-22(24)25/h15-18,21H,2-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-nonylphenyl)octanedioic acid?
2-(4-nonylphenyl)octanedioic acid has a molecular weight of 376.54 g/mol, XLogP of 6.18, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nonylphenyl)octanedioic acid is sourced from PubChem (CID 139433835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).