hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate

C13H15I3O4 — CID 140500004

IUPAChexyl 2,3-dihydroxy-4,5,6-triiodobenzoate
SMILESCCCCCCOC(=O)c1c(O)c(O)c(I)c(I)c1I
InChIInChI=1S/C13H15I3O4/c1-2-3-4-5-6-20-13(19)7-8(14)9(15)10(16)12(18)11(7)17/h17-18H,2-6H2,1H3
InChIKeySCLAUEZRVAVBMO-UHFFFAOYSA-N
MW615.97 g/mol
LogP4.65
Rot. Bonds6

About hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate

hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate (PubChem CID 140500004) has the molecular formula C13H15I3O4 and a molecular weight of 615.97 g/mol. Its IUPAC name is hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate.

Molecular Properties

Compound Namehexyl 2,3-dihydroxy-4,5,6-triiodobenzoate
PubChem CID140500004
Molecular FormulaC13H15I3O4
Molecular Weight615.97 g/mol
Exact Mass615.81
IUPAC Namehexyl 2,3-dihydroxy-4,5,6-triiodobenzoate
SMILESCCCCCCOC(=O)c1c(O)c(O)c(I)c(I)c1I
InChIInChI=1S/C13H15I3O4/c1-2-3-4-5-6-20-13(19)7-8(14)9(15)10(16)12(18)11(7)17/h17-18H,2-6H2,1H3
InChIKeySCLAUEZRVAVBMO-UHFFFAOYSA-N
XLogP4.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
octadecyl 2,3,5-trichloro-6-hydroxybenzoate
CID 19774826
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
bis[(Z)-octadec-9-enyl] 3,4,6-triiodobenzene-1,2-dicarboxylate
CID 10034051
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533

Frequently Asked Questions

What is the IUPAC name of hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate?
The IUPAC name of hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate (CID 140500004) is hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate.
What is the SMILES notation for hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate?
The canonical SMILES for hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate is CCCCCCOC(=O)c1c(O)c(O)c(I)c(I)c1I.
What is the InChIKey of hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate?
The InChIKey is SCLAUEZRVAVBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I3O4/c1-2-3-4-5-6-20-13(19)7-8(14)9(15)10(16)12(18)11(7)17/h17-18H,2-6H2,1H3.
What are the key properties of hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate?
hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate has a molecular weight of 615.97 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate is sourced from PubChem (CID 140500004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).