4-amino-2-hexoxycarbonylbenzoic acid

C14H19NO4 — CID 101454574

IUPAC4-amino-2-hexoxycarbonylbenzoic acid
SMILESCCCCCCOC(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-2-3-4-5-8-19-14(18)12-9-10(15)6-7-11(12)13(16)17/h6-7,9H,2-5,8,15H2,1H3,(H,16,17)
InChIKeyDPGROVDSEWQYPO-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.70
Rot. Bonds7

About 4-amino-2-hexoxycarbonylbenzoic acid

4-amino-2-hexoxycarbonylbenzoic acid (PubChem CID 101454574) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-amino-2-hexoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-amino-2-hexoxycarbonylbenzoic acid
PubChem CID101454574
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-amino-2-hexoxycarbonylbenzoic acid
SMILESCCCCCCOC(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H19NO4/c1-2-3-4-5-8-19-14(18)12-9-10(15)6-7-11(12)13(16)17/h6-7,9H,2-5,8,15H2,1H3,(H,16,17)
InChIKeyDPGROVDSEWQYPO-UHFFFAOYSA-N
XLogP2.70
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.70
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

5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
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-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-amino-2-nonoxybenzoic acid
CID 106954713
4-decoxycarbonylphthalic acid
CID 22757980
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hexoxycarbonylbenzoic acid?
The IUPAC name of 4-amino-2-hexoxycarbonylbenzoic acid (CID 101454574) is 4-amino-2-hexoxycarbonylbenzoic acid.
What is the SMILES notation for 4-amino-2-hexoxycarbonylbenzoic acid?
The canonical SMILES for 4-amino-2-hexoxycarbonylbenzoic acid is CCCCCCOC(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-hexoxycarbonylbenzoic acid?
The InChIKey is DPGROVDSEWQYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-4-5-8-19-14(18)12-9-10(15)6-7-11(12)13(16)17/h6-7,9H,2-5,8,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-2-hexoxycarbonylbenzoic acid?
4-amino-2-hexoxycarbonylbenzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-hexoxycarbonylbenzoic acid is sourced from PubChem (CID 101454574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).