2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate

C13H11I3O4 — CID 101240629

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C13H11I3O4/c1-7(2)12(17)19-3-4-20-13(18)8-5-9(14)11(16)10(15)6-8/h5-6H,1,3-4H2,2H3
InChIKeyGOPUOKBODKHRLK-UHFFFAOYSA-N
MW611.94 g/mol
LogP3.78
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate

2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate (PubChem CID 101240629) has the molecular formula C13H11I3O4 and a molecular weight of 611.94 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate
PubChem CID101240629
Molecular FormulaC13H11I3O4
Molecular Weight611.94 g/mol
Exact Mass611.78
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(I)c(I)c(I)c1
InChIInChI=1S/C13H11I3O4/c1-7(2)12(17)19-3-4-20-13(18)8-5-9(14)11(16)10(15)6-8/h5-6H,1,3-4H2,2H3
InChIKeyGOPUOKBODKHRLK-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.94
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-hydroxybenzoate
CID 118331658
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate (CID 101240629) is 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate is C=C(C)C(=O)OCCOC(=O)c1cc(I)c(I)c(I)c1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate?
The InChIKey is GOPUOKBODKHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11I3O4/c1-7(2)12(17)19-3-4-20-13(18)8-5-9(14)11(16)10(15)6-8/h5-6H,1,3-4H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate?
2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate has a molecular weight of 611.94 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate is sourced from PubChem (CID 101240629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).