bis[(E)-octadec-9-enoxy]-oxophosphanium

C36H70O3P+ — CID 6437966

IUPACbis[(E)-octadec-9-enoxy]-oxophosphanium
SMILESCCCCCCCC/C=C/CCCCCCCCO[P+](=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C36H70O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/q+1/b19-17+,20-18+
InChIKeyHBUROESZWYWHFQ-XPWSMXQVSA-N
MW581.93 g/mol
LogP13.75
Rot. Bonds34

About bis[(E)-octadec-9-enoxy]-oxophosphanium

bis[(E)-octadec-9-enoxy]-oxophosphanium (PubChem CID 6437966) has the molecular formula C36H70O3P+ and a molecular weight of 581.93 g/mol. Its IUPAC name is bis[(E)-octadec-9-enoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(E)-octadec-9-enoxy]-oxophosphanium
PubChem CID6437966
Molecular FormulaC36H70O3P+
Molecular Weight581.93 g/mol
Exact Mass581.51
IUPAC Namebis[(E)-octadec-9-enoxy]-oxophosphanium
SMILESCCCCCCCC/C=C/CCCCCCCCO[P+](=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C36H70O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/q+1/b19-17+,20-18+
InChIKeyHBUROESZWYWHFQ-XPWSMXQVSA-N
XLogP13.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.93
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-octadec-9-enoxy]-oxophosphanium?
The IUPAC name of bis[(E)-octadec-9-enoxy]-oxophosphanium (CID 6437966) is bis[(E)-octadec-9-enoxy]-oxophosphanium.
What is the SMILES notation for bis[(E)-octadec-9-enoxy]-oxophosphanium?
The canonical SMILES for bis[(E)-octadec-9-enoxy]-oxophosphanium is CCCCCCCC/C=C/CCCCCCCCO[P+](=O)OCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of bis[(E)-octadec-9-enoxy]-oxophosphanium?
The InChIKey is HBUROESZWYWHFQ-XPWSMXQVSA-N. The full InChI is InChI=1S/C36H70O3P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-40(37)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3/q+1/b19-17+,20-18+.
What are the key properties of bis[(E)-octadec-9-enoxy]-oxophosphanium?
bis[(E)-octadec-9-enoxy]-oxophosphanium has a molecular weight of 581.93 g/mol, XLogP of 13.75, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-octadec-9-enoxy]-oxophosphanium is sourced from PubChem (CID 6437966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).