bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium

C20H30O3P+ — CID 118572762

IUPACbis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium
SMILESC#CC(C)(C)C(CCC=C)O[P+](=O)OC(CCC=C)C(C)(C)C#C
InChIInChI=1S/C20H30O3P/c1-9-13-15-17(19(5,6)11-3)22-24(21)23-18(16-14-10-2)20(7,8)12-4/h3-4,9-10,17-18H,1-2,13-16H2,5-8H3/q+1
InChIKeyIVRPJIRJYTZXDS-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.67
Rot. Bonds12

About bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium

bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium (PubChem CID 118572762) has the molecular formula C20H30O3P+ and a molecular weight of 349.43 g/mol. Its IUPAC name is bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium.

Molecular Properties

Compound Namebis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium
PubChem CID118572762
Molecular FormulaC20H30O3P+
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namebis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium
SMILESC#CC(C)(C)C(CCC=C)O[P+](=O)OC(CCC=C)C(C)(C)C#C
InChIInChI=1S/C20H30O3P/c1-9-13-15-17(19(5,6)11-3)22-24(21)23-18(16-14-10-2)20(7,8)12-4/h3-4,9-10,17-18H,1-2,13-16H2,5-8H3/q+1
InChIKeyIVRPJIRJYTZXDS-UHFFFAOYSA-N
XLogP5.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium?
The IUPAC name of bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium (CID 118572762) is bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium.
What is the SMILES notation for bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium?
The canonical SMILES for bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium is C#CC(C)(C)C(CCC=C)O[P+](=O)OC(CCC=C)C(C)(C)C#C.
What is the InChIKey of bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium?
The InChIKey is IVRPJIRJYTZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3P/c1-9-13-15-17(19(5,6)11-3)22-24(21)23-18(16-14-10-2)20(7,8)12-4/h3-4,9-10,17-18H,1-2,13-16H2,5-8H3/q+1.
What are the key properties of bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium?
bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium has a molecular weight of 349.43 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethyloct-7-en-1-yn-4-yloxy)-oxophosphanium is sourced from PubChem (CID 118572762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).