1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide

C20H38IO2PS — CID 175266669

IUPAC1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide
SMILESCCCOC1(OCCC)CCCCCCCC1.I.PCc1cccs1
InChIInChI=1S/C15H30O2.C5H7PS.HI/c1-3-13-16-15(17-14-4-2)11-9-7-5-6-8-10-12-15;6-4-5-2-1-3-7-5;/h3-14H2,1-2H3;1-3H,4,6H2;1H
InChIKeyGIJIAKRWQRYFAT-UHFFFAOYSA-N
MW500.47 g/mol
LogP7.41
Rot. Bonds7

About 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide

1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide (PubChem CID 175266669) has the molecular formula C20H38IO2PS and a molecular weight of 500.47 g/mol. Its IUPAC name is 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide.

Molecular Properties

Compound Name1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide
PubChem CID175266669
Molecular FormulaC20H38IO2PS
Molecular Weight500.47 g/mol
Exact Mass500.14
IUPAC Name1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide
SMILESCCCOC1(OCCC)CCCCCCCC1.I.PCc1cccs1
InChIInChI=1S/C15H30O2.C5H7PS.HI/c1-3-13-16-15(17-14-4-2)11-9-7-5-6-8-10-12-15;6-4-5-2-1-3-7-5;/h3-14H2,1-2H3;1-3H,4,6H2;1H
InChIKeyGIJIAKRWQRYFAT-UHFFFAOYSA-N
XLogP7.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide?
The IUPAC name of 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide (CID 175266669) is 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide.
What is the SMILES notation for 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide?
The canonical SMILES for 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide is CCCOC1(OCCC)CCCCCCCC1.I.PCc1cccs1.
What is the InChIKey of 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide?
The InChIKey is GIJIAKRWQRYFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C5H7PS.HI/c1-3-13-16-15(17-14-4-2)11-9-7-5-6-8-10-12-15;6-4-5-2-1-3-7-5;/h3-14H2,1-2H3;1-3H,4,6H2;1H.
What are the key properties of 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide?
1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropoxycyclononane;thiophen-2-ylmethylphosphane;hydroiodide is sourced from PubChem (CID 175266669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).