4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid

C15H21NO5 — CID 106954896

IUPAC4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
SMILESCCOC(=O)CCCCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C15H21NO5/c1-2-20-14(17)6-4-3-5-9-21-13-10-11(16)7-8-12(13)15(18)19/h7-8,10H,2-6,9,16H2,1H3,(H,18,19)
InChIKeyKYPUUPGKLKAWAI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.47
Rot. Bonds9

About 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid

4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid (PubChem CID 106954896) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
PubChem CID106954896
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid
SMILESCCOC(=O)CCCCCOc1cc(N)ccc1C(=O)O
InChIInChI=1S/C15H21NO5/c1-2-20-14(17)6-4-3-5-9-21-13-10-11(16)7-8-12(13)15(18)19/h7-8,10H,2-6,9,16H2,1H3,(H,18,19)
InChIKeyKYPUUPGKLKAWAI-UHFFFAOYSA-N
XLogP2.47
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nonoxybenzoic acid
CID 106954713
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
4-amino-2-(3-methylsulfanylpropoxy)benzoic acid
CID 106954863
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
4-amino-2-(5-amino-5-oxopentoxy)benzamide
CID 114281709
ethyl 6-(2-amino-4,5-dichlorophenoxy)hexanoate
CID 107498507
2-octadecoxyterephthalic acid
CID 142668937
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 106954840
4-amino-2-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106448425

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid?
The IUPAC name of 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid (CID 106954896) is 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid.
What is the SMILES notation for 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid?
The canonical SMILES for 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid is CCOC(=O)CCCCCOc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid?
The InChIKey is KYPUUPGKLKAWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-2-20-14(17)6-4-3-5-9-21-13-10-11(16)7-8-12(13)15(18)19/h7-8,10H,2-6,9,16H2,1H3,(H,18,19).
What are the key properties of 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid?
4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(6-ethoxy-6-oxohexoxy)benzoic acid is sourced from PubChem (CID 106954896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).