5-amino-2-octoxycarbonylbenzoic acid

C16H23NO4 — CID 141472571

IUPAC5-amino-2-octoxycarbonylbenzoic acid
SMILESCCCCCCCCOC(=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-6-7-10-21-16(20)13-9-8-12(17)11-14(13)15(18)19/h8-9,11H,2-7,10,17H2,1H3,(H,18,19)
InChIKeyNGPAVLSNULERBY-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.48
Rot. Bonds9

About 5-amino-2-octoxycarbonylbenzoic acid

5-amino-2-octoxycarbonylbenzoic acid (PubChem CID 141472571) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-amino-2-octoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-amino-2-octoxycarbonylbenzoic acid
PubChem CID141472571
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-amino-2-octoxycarbonylbenzoic acid
SMILESCCCCCCCCOC(=O)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-6-7-10-21-16(20)13-9-8-12(17)11-14(13)15(18)19/h8-9,11H,2-7,10,17H2,1H3,(H,18,19)
InChIKeyNGPAVLSNULERBY-UHFFFAOYSA-N
XLogP3.48
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
nonyl 4-amino-2-fluorobenzoate
CID 63450769
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
nonyl 5-amino-2-methoxybenzoate
CID 63450276
4-decoxycarbonylphthalic acid
CID 22757980
4-amino-2-nonoxybenzoic acid
CID 106954713
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-octoxycarbonylbenzoic acid?
The IUPAC name of 5-amino-2-octoxycarbonylbenzoic acid (CID 141472571) is 5-amino-2-octoxycarbonylbenzoic acid.
What is the SMILES notation for 5-amino-2-octoxycarbonylbenzoic acid?
The canonical SMILES for 5-amino-2-octoxycarbonylbenzoic acid is CCCCCCCCOC(=O)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-octoxycarbonylbenzoic acid?
The InChIKey is NGPAVLSNULERBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-5-6-7-10-21-16(20)13-9-8-12(17)11-14(13)15(18)19/h8-9,11H,2-7,10,17H2,1H3,(H,18,19).
What are the key properties of 5-amino-2-octoxycarbonylbenzoic acid?
5-amino-2-octoxycarbonylbenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-octoxycarbonylbenzoic acid is sourced from PubChem (CID 141472571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).