5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol

C9H17I3O — CID 130441965

IUPAC5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol
SMILESCC(C)(CO)CC(C)(C)C(I)(I)I
InChIInChI=1S/C9H17I3O/c1-7(2,6-13)5-8(3,4)9(10,11)12/h13H,5-6H2,1-4H3
InChIKeyOJRLRPPCGPJSEQ-UHFFFAOYSA-N
MW521.95 g/mol
LogP4.38
Rot. Bonds4

About 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol

5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol (PubChem CID 130441965) has the molecular formula C9H17I3O and a molecular weight of 521.95 g/mol. Its IUPAC name is 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol.

Molecular Properties

Compound Name5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol
PubChem CID130441965
Molecular FormulaC9H17I3O
Molecular Weight521.95 g/mol
Exact Mass521.84
IUPAC Name5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol
SMILESCC(C)(CO)CC(C)(C)C(I)(I)I
InChIInChI=1S/C9H17I3O/c1-7(2,6-13)5-8(3,4)9(10,11)12/h13H,5-6H2,1-4H3
InChIKeyOJRLRPPCGPJSEQ-UHFFFAOYSA-N
XLogP4.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.95
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol?
The IUPAC name of 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol (CID 130441965) is 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol.
What is the SMILES notation for 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol?
The canonical SMILES for 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol is CC(C)(CO)CC(C)(C)C(I)(I)I.
What is the InChIKey of 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol?
The InChIKey is OJRLRPPCGPJSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17I3O/c1-7(2,6-13)5-8(3,4)9(10,11)12/h13H,5-6H2,1-4H3.
What are the key properties of 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol?
5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol has a molecular weight of 521.95 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-triiodo-2,2,4,4-tetramethylpentan-1-ol is sourced from PubChem (CID 130441965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).