5-amino-2-hexoxybenzoic acid

C13H19NO3 — CID 26307

IUPAC5-amino-2-hexoxybenzoic acid
SMILESCCCCCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-2-3-4-5-8-17-12-7-6-10(14)9-11(12)13(15)16/h6-7,9H,2-5,8,14H2,1H3,(H,15,16)
InChIKeyRFHZAIXQQHTLLF-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.93
Rot. Bonds7

About 5-amino-2-hexoxybenzoic acid

5-amino-2-hexoxybenzoic acid (PubChem CID 26307) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-amino-2-hexoxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-hexoxybenzoic acid
PubChem CID26307
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-amino-2-hexoxybenzoic acid
SMILESCCCCCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-2-3-4-5-8-17-12-7-6-10(14)9-11(12)13(15)16/h6-7,9H,2-5,8,14H2,1H3,(H,15,16)
InChIKeyRFHZAIXQQHTLLF-UHFFFAOYSA-N
XLogP2.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-hexoxybenzoic acid?
The IUPAC name of 5-amino-2-hexoxybenzoic acid (CID 26307) is 5-amino-2-hexoxybenzoic acid.
What is the SMILES notation for 5-amino-2-hexoxybenzoic acid?
The canonical SMILES for 5-amino-2-hexoxybenzoic acid is CCCCCCOc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-hexoxybenzoic acid?
The InChIKey is RFHZAIXQQHTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-5-8-17-12-7-6-10(14)9-11(12)13(15)16/h6-7,9H,2-5,8,14H2,1H3,(H,15,16).
What are the key properties of 5-amino-2-hexoxybenzoic acid?
5-amino-2-hexoxybenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-hexoxybenzoic acid is sourced from PubChem (CID 26307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).