dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate

C16H19I3O5 — CID 59638639

IUPACdibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1c(I)c(O)c(I)c(C(=O)OCCCC)c1I
InChIInChI=1S/C16H19I3O5/c1-3-5-7-23-15(21)9-11(17)10(13(19)14(20)12(9)18)16(22)24-8-6-4-2/h20H,3-8H2,1-2H3
InChIKeyDGUOBKMTVIFFHA-UHFFFAOYSA-N
MW672.03 g/mol
LogP5.12
Rot. Bonds8

About dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate

dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate (PubChem CID 59638639) has the molecular formula C16H19I3O5 and a molecular weight of 672.03 g/mol. Its IUPAC name is dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
PubChem CID59638639
Molecular FormulaC16H19I3O5
Molecular Weight672.03 g/mol
Exact Mass671.84
IUPAC Namedibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1c(I)c(O)c(I)c(C(=O)OCCCC)c1I
InChIInChI=1S/C16H19I3O5/c1-3-5-7-23-15(21)9-11(17)10(13(19)14(20)12(9)18)16(22)24-8-6-4-2/h20H,3-8H2,1-2H3
InChIKeyDGUOBKMTVIFFHA-UHFFFAOYSA-N
XLogP5.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.03
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate
CID 140500004
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
butyl 2,4,5-trihydroxybenzoate
CID 139941755
butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate
CID 177152790
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
butyl 6-azido-2-hydroxy-3-methylbenzoate
CID 118639536
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
CID 141351148
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094

Frequently Asked Questions

What is the IUPAC name of dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate?
The IUPAC name of dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate (CID 59638639) is dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate.
What is the SMILES notation for dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate?
The canonical SMILES for dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate is CCCCOC(=O)c1c(I)c(O)c(I)c(C(=O)OCCCC)c1I.
What is the InChIKey of dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate?
The InChIKey is DGUOBKMTVIFFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19I3O5/c1-3-5-7-23-15(21)9-11(17)10(13(19)14(20)12(9)18)16(22)24-8-6-4-2/h20H,3-8H2,1-2H3.
What are the key properties of dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate?
dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate has a molecular weight of 672.03 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate is sourced from PubChem (CID 59638639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).