2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate

C15H19I2NO4 — CID 154589793

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1N
InChIInChI=1S/C15H19I2NO4/c1-4-15(2,3)14(20)22-6-5-21-13(19)10-7-9(16)8-11(17)12(10)18/h7-8H,4-6,18H2,1-3H3
InChIKeyJJBVPRXJOLOJNT-UHFFFAOYSA-N
MW531.13 g/mol
LogP3.61
Rot. Bonds6

About 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate

2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate (PubChem CID 154589793) has the molecular formula C15H19I2NO4 and a molecular weight of 531.13 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate
PubChem CID154589793
Molecular FormulaC15H19I2NO4
Molecular Weight531.13 g/mol
Exact Mass530.94
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1N
InChIInChI=1S/C15H19I2NO4/c1-4-15(2,3)14(20)22-6-5-21-13(19)10-7-9(16)8-11(17)12(10)18/h7-8H,4-6,18H2,1-3H3
InChIKeyJJBVPRXJOLOJNT-UHFFFAOYSA-N
XLogP3.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.13
LogP ≤ 53.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726420
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
3-O-tert-butyl 1-O-(oxiran-2-ylmethyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726392
2-(2,2-dimethylbutanoyloxy)ethyl 3,5-dinitrobenzoate
CID 170685915
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002
2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
CID 170685923
ethyl 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
2-[[2-(2,2-dimethylbutanoyloxy)-3,5-diiodophenyl]methoxycarbonyl]benzoic acid
CID 176720385
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
pentyl 2,2-dimethylbutanoate
CID 59940538

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate (CID 154589793) is 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate is CCC(C)(C)C(=O)OCCOC(=O)c1cc(I)cc(I)c1N.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate?
The InChIKey is JJBVPRXJOLOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19I2NO4/c1-4-15(2,3)14(20)22-6-5-21-13(19)10-7-9(16)8-11(17)12(10)18/h7-8H,4-6,18H2,1-3H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate?
2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate has a molecular weight of 531.13 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate is sourced from PubChem (CID 154589793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).