1,3,5-triiodo-2-nonan-3-yloxybenzene

C15H21I3O — CID 19959848

IUPAC1,3,5-triiodo-2-nonan-3-yloxybenzene
SMILESCCCCCCC(CC)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C15H21I3O/c1-3-5-6-7-8-12(4-2)19-15-13(17)9-11(16)10-14(15)18/h9-10,12H,3-8H2,1-2H3
InChIKeyFPQHNVQZKFOUCR-UHFFFAOYSA-N
MW598.04 g/mol
LogP6.63
Rot. Bonds8

About 1,3,5-triiodo-2-nonan-3-yloxybenzene

1,3,5-triiodo-2-nonan-3-yloxybenzene (PubChem CID 19959848) has the molecular formula C15H21I3O and a molecular weight of 598.04 g/mol. Its IUPAC name is 1,3,5-triiodo-2-nonan-3-yloxybenzene.

Molecular Properties

Compound Name1,3,5-triiodo-2-nonan-3-yloxybenzene
PubChem CID19959848
Molecular FormulaC15H21I3O
Molecular Weight598.04 g/mol
Exact Mass597.87
IUPAC Name1,3,5-triiodo-2-nonan-3-yloxybenzene
SMILESCCCCCCC(CC)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C15H21I3O/c1-3-5-6-7-8-12(4-2)19-15-13(17)9-11(16)10-14(15)18/h9-10,12H,3-8H2,1-2H3
InChIKeyFPQHNVQZKFOUCR-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.04
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
1,2-di(octan-3-yloxy)benzene
CID 168861859
4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole
CID 162720511
1-dodecan-6-yl-2,4-diiodobenzene
CID 166788194
4-octan-3-yloxyphenol
CID 54268247
di(tricosan-3-yloxy)silane
CID 173236024
[(1-Ethylundecyl)oxy](diisopropyl)silane
CID 6329025
6-tricosan-6-yloxytricosane
CID 57279617
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triiodo-2-nonan-3-yloxybenzene?
The IUPAC name of 1,3,5-triiodo-2-nonan-3-yloxybenzene (CID 19959848) is 1,3,5-triiodo-2-nonan-3-yloxybenzene.
What is the SMILES notation for 1,3,5-triiodo-2-nonan-3-yloxybenzene?
The canonical SMILES for 1,3,5-triiodo-2-nonan-3-yloxybenzene is CCCCCCC(CC)Oc1c(I)cc(I)cc1I.
What is the InChIKey of 1,3,5-triiodo-2-nonan-3-yloxybenzene?
The InChIKey is FPQHNVQZKFOUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21I3O/c1-3-5-6-7-8-12(4-2)19-15-13(17)9-11(16)10-14(15)18/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 1,3,5-triiodo-2-nonan-3-yloxybenzene?
1,3,5-triiodo-2-nonan-3-yloxybenzene has a molecular weight of 598.04 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triiodo-2-nonan-3-yloxybenzene is sourced from PubChem (CID 19959848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).