1-propoxypropane;triiodoalumane

C6H14AlI3O — CID 139244106

IUPAC1-propoxypropane;triiodoalumane
SMILESCCCOCCC.I[Al](I)I
InChIInChI=1S/C6H14O.Al.3HI/c1-3-5-7-6-4-2;;;;/h3-6H2,1-2H3;;3*1H/q;+3;;;/p-3
InChIKeyMDHRVKUUJKMOCL-UHFFFAOYSA-K
MW509.87 g/mol
LogP4.10
Rot. Bonds4

About 1-propoxypropane;triiodoalumane

1-propoxypropane;triiodoalumane (PubChem CID 139244106) has the molecular formula C6H14AlI3O and a molecular weight of 509.87 g/mol. Its IUPAC name is 1-propoxypropane;triiodoalumane.

Molecular Properties

Compound Name1-propoxypropane;triiodoalumane
PubChem CID139244106
Molecular FormulaC6H14AlI3O
Molecular Weight509.87 g/mol
Exact Mass509.80
IUPAC Name1-propoxypropane;triiodoalumane
SMILESCCCOCCC.I[Al](I)I
InChIInChI=1S/C6H14O.Al.3HI/c1-3-5-7-6-4-2;;;;/h3-6H2,1-2H3;;3*1H/q;+3;;;/p-3
InChIKeyMDHRVKUUJKMOCL-UHFFFAOYSA-K
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 54.10
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'}

Analyze 1-propoxypropane;triiodoalumane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropane;triiodoalumane?
The IUPAC name of 1-propoxypropane;triiodoalumane (CID 139244106) is 1-propoxypropane;triiodoalumane.
What is the SMILES notation for 1-propoxypropane;triiodoalumane?
The canonical SMILES for 1-propoxypropane;triiodoalumane is CCCOCCC.I[Al](I)I.
What is the InChIKey of 1-propoxypropane;triiodoalumane?
The InChIKey is MDHRVKUUJKMOCL-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H14O.Al.3HI/c1-3-5-7-6-4-2;;;;/h3-6H2,1-2H3;;3*1H/q;+3;;;/p-3.
What are the key properties of 1-propoxypropane;triiodoalumane?
1-propoxypropane;triiodoalumane has a molecular weight of 509.87 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropane;triiodoalumane is sourced from PubChem (CID 139244106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).