2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate

C16H23NO4 — CID 103543556

IUPAC2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C16H23NO4/c1-3-5-6-11(4-2)9-19-16(18)12-7-14-15(8-13(12)17)21-10-20-14/h7-8,11H,3-6,9-10,17H2,1-2H3
InChIKeyCIQGOVYINPVTQZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.37
Rot. Bonds7

About 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate

2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate (PubChem CID 103543556) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
PubChem CID103543556
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
SMILESCCCCC(CC)COC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C16H23NO4/c1-3-5-6-11(4-2)9-19-16(18)12-7-14-15(8-13(12)17)21-10-20-14/h7-8,11H,3-6,9-10,17H2,1-2H3
InChIKeyCIQGOVYINPVTQZ-UHFFFAOYSA-N
XLogP3.37
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
2-ethylhexyl 5-amino-2-(dimethylamino)benzoate
CID 63447147
2-ethylhexyl 4-(dimethylamino)-2-ethylbenzoate
CID 68919735
3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid
CID 139651165
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260166
bis[(2S)-2-ethylhexyl] furan-2,5-dicarboxylate
CID 137368086

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate (CID 103543556) is 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate is CCCCC(CC)COC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate?
The InChIKey is CIQGOVYINPVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-5-6-11(4-2)9-19-16(18)12-7-14-15(8-13(12)17)21-10-20-14/h7-8,11H,3-6,9-10,17H2,1-2H3.
What are the key properties of 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate?
2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 103543556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).