4-amino-2-hexadecylbenzoic acid

C23H39NO2 — CID 167455079

IUPAC4-amino-2-hexadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCc1cc(N)ccc1C(=O)O
InChIInChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(24)17-18-22(20)23(25)26/h17-19H,2-16,24H2,1H3,(H,25,26)
InChIKeyLQLRCWPNQFTJCX-UHFFFAOYSA-N
MW361.57 g/mol
LogP6.99
Rot. Bonds16

About 4-amino-2-hexadecylbenzoic acid

4-amino-2-hexadecylbenzoic acid (PubChem CID 167455079) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 4-amino-2-hexadecylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-hexadecylbenzoic acid
PubChem CID167455079
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name4-amino-2-hexadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCc1cc(N)ccc1C(=O)O
InChIInChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(24)17-18-22(20)23(25)26/h17-19H,2-16,24H2,1H3,(H,25,26)
InChIKeyLQLRCWPNQFTJCX-UHFFFAOYSA-N
XLogP6.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecylterephthalic acid
CID 19597057
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-hydroxy-2-pentylbenzoic acid
CID 23618603
4-ethenyl-2-octadecylbenzoic acid
CID 67535409
2-heptyl-4-methoxybenzoic acid
CID 174870119
4-amino-2-nonoxybenzoic acid
CID 106954713
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hexadecylbenzoic acid?
The IUPAC name of 4-amino-2-hexadecylbenzoic acid (CID 167455079) is 4-amino-2-hexadecylbenzoic acid.
What is the SMILES notation for 4-amino-2-hexadecylbenzoic acid?
The canonical SMILES for 4-amino-2-hexadecylbenzoic acid is CCCCCCCCCCCCCCCCc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-hexadecylbenzoic acid?
The InChIKey is LQLRCWPNQFTJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(24)17-18-22(20)23(25)26/h17-19H,2-16,24H2,1H3,(H,25,26).
What are the key properties of 4-amino-2-hexadecylbenzoic acid?
4-amino-2-hexadecylbenzoic acid has a molecular weight of 361.57 g/mol, XLogP of 6.99, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hexadecylbenzoic acid is sourced from PubChem (CID 167455079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).