ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate

C22H47O5P — CID 88647688

IUPACethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/OP(=O)(O)O.CCOCC
InChIInChI=1S/C18H37O4P.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h17-18H,2-16H2,1H3,(H2,19,20,21);3-4H2,1-2H3/b18-17+;
InChIKeyFDXQBTJCVQHGIF-ZAGWXBKKSA-N
MW422.59 g/mol
LogP7.52
Rot. Bonds19

About ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate

ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate (PubChem CID 88647688) has the molecular formula C22H47O5P and a molecular weight of 422.59 g/mol. Its IUPAC name is ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate.

Molecular Properties

Compound Nameethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
PubChem CID88647688
Molecular FormulaC22H47O5P
Molecular Weight422.59 g/mol
Exact Mass422.32
IUPAC Nameethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/OP(=O)(O)O.CCOCC
InChIInChI=1S/C18H37O4P.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h17-18H,2-16H2,1H3,(H2,19,20,21);3-4H2,1-2H3/b18-17+;
InChIKeyFDXQBTJCVQHGIF-ZAGWXBKKSA-N
XLogP7.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
[(E)-hex-1-enyl] dihydrogen phosphate
CID 19800837
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
tris[(E)-undec-1-enyl] phosphate
CID 88689408
tris(tetradec-1-enyl) phosphate
CID 139967616
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
2-[bis(2-hydroxyethyl)amino]ethanol;bis(tetradec-1-enyl) hydrogen phosphate
CID 173390919
1-[hydroxy(nonadec-1-enoxy)phosphoryl]propyl-trimethylazanium
CID 91569615
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
tris[(E)-hex-1-enyl] phosphate
CID 141190497
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate?
The IUPAC name of ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate (CID 88647688) is ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate.
What is the SMILES notation for ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate?
The canonical SMILES for ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate is CCCCCCCCCCCCCCCC/C=C/OP(=O)(O)O.CCOCC.
What is the InChIKey of ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate?
The InChIKey is FDXQBTJCVQHGIF-ZAGWXBKKSA-N. The full InChI is InChI=1S/C18H37O4P.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h17-18H,2-16H2,1H3,(H2,19,20,21);3-4H2,1-2H3/b18-17+;.
What are the key properties of ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate?
ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate has a molecular weight of 422.59 g/mol, XLogP of 7.52, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;[(E)-octadec-1-enyl] dihydrogen phosphate is sourced from PubChem (CID 88647688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).