bis[(E)-octadec-9-enyl] hydrogen phosphate

C36H71O4P — CID 6437965

IUPACbis[(E)-octadec-9-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C36H71O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,37,38)/b19-17+,20-18+
InChIKeyWFFZELZOEWLYNK-XPWSMXQVSA-N
MW598.93 g/mol
LogP13.19
Rot. Bonds34

About bis[(E)-octadec-9-enyl] hydrogen phosphate

bis[(E)-octadec-9-enyl] hydrogen phosphate (PubChem CID 6437965) has the molecular formula C36H71O4P and a molecular weight of 598.93 g/mol. Its IUPAC name is bis[(E)-octadec-9-enyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[(E)-octadec-9-enyl] hydrogen phosphate
PubChem CID6437965
Molecular FormulaC36H71O4P
Molecular Weight598.93 g/mol
Exact Mass598.51
IUPAC Namebis[(E)-octadec-9-enyl] hydrogen phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C36H71O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,37,38)/b19-17+,20-18+
InChIKeyWFFZELZOEWLYNK-XPWSMXQVSA-N
XLogP13.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 513.19
H-Bond Donors ≤ 51
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-enyl] hydrogen phosphate?
The IUPAC name of bis[(E)-octadec-9-enyl] hydrogen phosphate (CID 6437965) is bis[(E)-octadec-9-enyl] hydrogen phosphate.
What is the SMILES notation for bis[(E)-octadec-9-enyl] hydrogen phosphate?
The canonical SMILES for bis[(E)-octadec-9-enyl] hydrogen phosphate is CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of bis[(E)-octadec-9-enyl] hydrogen phosphate?
The InChIKey is WFFZELZOEWLYNK-XPWSMXQVSA-N. The full InChI is InChI=1S/C36H71O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,37,38)/b19-17+,20-18+.
What are the key properties of bis[(E)-octadec-9-enyl] hydrogen phosphate?
bis[(E)-octadec-9-enyl] hydrogen phosphate has a molecular weight of 598.93 g/mol, XLogP of 13.19, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-octadec-9-enyl] hydrogen phosphate is sourced from PubChem (CID 6437965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).