2-dodecoxy-1,3,5-triiodobenzene

C18H27I3O — CID 139999122

IUPAC2-dodecoxy-1,3,5-triiodobenzene
SMILESCCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C18H27I3O/c1-2-3-4-5-6-7-8-9-10-11-12-22-18-16(20)13-15(19)14-17(18)21/h13-14H,2-12H2,1H3
InChIKeyDWRKJVRDOFSWIV-UHFFFAOYSA-N
MW640.12 g/mol
LogP7.80
Rot. Bonds12

About 2-dodecoxy-1,3,5-triiodobenzene

2-dodecoxy-1,3,5-triiodobenzene (PubChem CID 139999122) has the molecular formula C18H27I3O and a molecular weight of 640.12 g/mol. Its IUPAC name is 2-dodecoxy-1,3,5-triiodobenzene.

Molecular Properties

Compound Name2-dodecoxy-1,3,5-triiodobenzene
PubChem CID139999122
Molecular FormulaC18H27I3O
Molecular Weight640.12 g/mol
Exact Mass639.92
IUPAC Name2-dodecoxy-1,3,5-triiodobenzene
SMILESCCCCCCCCCCCCOc1c(I)cc(I)cc1I
InChIInChI=1S/C18H27I3O/c1-2-3-4-5-6-7-8-9-10-11-12-22-18-16(20)13-15(19)14-17(18)21/h13-14H,2-12H2,1H3
InChIKeyDWRKJVRDOFSWIV-UHFFFAOYSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.12
LogP ≤ 57.80
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-hexoxy-1,3,5-triiodobenzene
CID 18999254
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
2-(3-chloropropoxy)-1,3,5-triiodobenzene
CID 43128717
1,3-didecoxy-2,5-diiodobenzene
CID 67449297
9,10-dihexoxy-3,6-diiodophenanthrene
CID 155937134
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
1,3,5-triiodo-2-[2-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 18987005
9,10-dioctoxyanthracene
CID 21304201
3,5-diiodo-4-(octoxymethoxy)benzonitrile
CID 154212116
1,3,5-triiodo-2-nonan-3-yloxybenzene
CID 19959848
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-1,3,5-triiodobenzene?
The IUPAC name of 2-dodecoxy-1,3,5-triiodobenzene (CID 139999122) is 2-dodecoxy-1,3,5-triiodobenzene.
What is the SMILES notation for 2-dodecoxy-1,3,5-triiodobenzene?
The canonical SMILES for 2-dodecoxy-1,3,5-triiodobenzene is CCCCCCCCCCCCOc1c(I)cc(I)cc1I.
What is the InChIKey of 2-dodecoxy-1,3,5-triiodobenzene?
The InChIKey is DWRKJVRDOFSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27I3O/c1-2-3-4-5-6-7-8-9-10-11-12-22-18-16(20)13-15(19)14-17(18)21/h13-14H,2-12H2,1H3.
What are the key properties of 2-dodecoxy-1,3,5-triiodobenzene?
2-dodecoxy-1,3,5-triiodobenzene has a molecular weight of 640.12 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-1,3,5-triiodobenzene is sourced from PubChem (CID 139999122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).