bis(5,5-dimethylhexoxy)-oxophosphanium

C16H34O3P+ — CID 87779446

IUPACbis(5,5-dimethylhexoxy)-oxophosphanium
SMILESCC(C)(C)CCCCO[P+](=O)OCCCCC(C)(C)C
InChIInChI=1S/C16H34O3P/c1-15(2,3)11-7-9-13-18-20(17)19-14-10-8-12-16(4,5)6/h7-14H2,1-6H3/q+1
InChIKeyVWLCYFMGXTVMRJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP6.11
Rot. Bonds10

About bis(5,5-dimethylhexoxy)-oxophosphanium

bis(5,5-dimethylhexoxy)-oxophosphanium (PubChem CID 87779446) has the molecular formula C16H34O3P+ and a molecular weight of 305.42 g/mol. Its IUPAC name is bis(5,5-dimethylhexoxy)-oxophosphanium.

Molecular Properties

Compound Namebis(5,5-dimethylhexoxy)-oxophosphanium
PubChem CID87779446
Molecular FormulaC16H34O3P+
Molecular Weight305.42 g/mol
Exact Mass305.22
IUPAC Namebis(5,5-dimethylhexoxy)-oxophosphanium
SMILESCC(C)(C)CCCCO[P+](=O)OCCCCC(C)(C)C
InChIInChI=1S/C16H34O3P/c1-15(2,3)11-7-9-13-18-20(17)19-14-10-8-12-16(4,5)6/h7-14H2,1-6H3/q+1
InChIKeyVWLCYFMGXTVMRJ-UHFFFAOYSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5,5-dimethylhexoxy)-oxophosphanium?
The IUPAC name of bis(5,5-dimethylhexoxy)-oxophosphanium (CID 87779446) is bis(5,5-dimethylhexoxy)-oxophosphanium.
What is the SMILES notation for bis(5,5-dimethylhexoxy)-oxophosphanium?
The canonical SMILES for bis(5,5-dimethylhexoxy)-oxophosphanium is CC(C)(C)CCCCO[P+](=O)OCCCCC(C)(C)C.
What is the InChIKey of bis(5,5-dimethylhexoxy)-oxophosphanium?
The InChIKey is VWLCYFMGXTVMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3P/c1-15(2,3)11-7-9-13-18-20(17)19-14-10-8-12-16(4,5)6/h7-14H2,1-6H3/q+1.
What are the key properties of bis(5,5-dimethylhexoxy)-oxophosphanium?
bis(5,5-dimethylhexoxy)-oxophosphanium has a molecular weight of 305.42 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,5-dimethylhexoxy)-oxophosphanium is sourced from PubChem (CID 87779446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).