1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate

C16H23NO4 — CID 70177918

IUPAC1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cc(N)ccc1C(=O)OCC
InChIInChI=1S/C16H23NO4/c1-3-5-6-7-10-21-16(19)14-11-12(17)8-9-13(14)15(18)20-4-2/h8-9,11H,3-7,10,17H2,1-2H3
InChIKeyAUTHQHZZIMQFTI-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.18
Rot. Bonds8

About 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate

1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate (PubChem CID 70177918) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
PubChem CID70177918
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cc(N)ccc1C(=O)OCC
InChIInChI=1S/C16H23NO4/c1-3-5-6-7-10-21-16(19)14-11-12(17)8-9-13(14)15(18)20-4-2/h8-9,11H,3-7,10,17H2,1-2H3
InChIKeyAUTHQHZZIMQFTI-UHFFFAOYSA-N
XLogP3.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-hexoxycarbonylbenzoic acid
CID 101454574
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
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
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
butyl 4-amino-2-methylbenzoate
CID 45089758
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
hexyl 2-acetamido-5-aminobenzoate
CID 157010770

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate (CID 70177918) is 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate is CCCCCCOC(=O)c1cc(N)ccc1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate?
The InChIKey is AUTHQHZZIMQFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-5-6-7-10-21-16(19)14-11-12(17)8-9-13(14)15(18)20-4-2/h8-9,11H,3-7,10,17H2,1-2H3.
What are the key properties of 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate?
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate has a molecular weight of 293.36 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate is sourced from PubChem (CID 70177918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).