1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide

C18H40IO2P — CID 175350547

IUPAC1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide
SMILESCCCOC1(OCCC)CCCCCCCC1.CP(C)C.I
InChIInChI=1S/C15H30O2.C3H9P.HI/c1-3-13-16-15(17-14-4-2)11-9-7-5-6-8-10-12-15;1-4(2)3;/h3-14H2,1-2H3;1-3H3;1H
InChIKeyJRWZJWLUEGZTGO-UHFFFAOYSA-N
MW446.39 g/mol
LogP6.65
Rot. Bonds6

About 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide

1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide (PubChem CID 175350547) has the molecular formula C18H40IO2P and a molecular weight of 446.39 g/mol. Its IUPAC name is 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide.

Molecular Properties

Compound Name1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide
PubChem CID175350547
Molecular FormulaC18H40IO2P
Molecular Weight446.39 g/mol
Exact Mass446.18
IUPAC Name1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide
SMILESCCCOC1(OCCC)CCCCCCCC1.CP(C)C.I
InChIInChI=1S/C15H30O2.C3H9P.HI/c1-3-13-16-15(17-14-4-2)11-9-7-5-6-8-10-12-15;1-4(2)3;/h3-14H2,1-2H3;1-3H3;1H
InChIKeyJRWZJWLUEGZTGO-UHFFFAOYSA-N
XLogP6.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide 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 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide?
The IUPAC name of 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide (CID 175350547) is 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide.
What is the SMILES notation for 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide?
The canonical SMILES for 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide is CCCOC1(OCCC)CCCCCCCC1.CP(C)C.I.
What is the InChIKey of 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide?
The InChIKey is JRWZJWLUEGZTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C3H9P.HI/c1-3-13-16-15(17-14-4-2)11-9-7-5-6-8-10-12-15;1-4(2)3;/h3-14H2,1-2H3;1-3H3;1H.
What are the key properties of 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide?
1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide has a molecular weight of 446.39 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide is sourced from PubChem (CID 175350547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).