diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate

C24H50O10P2 — CID 91180565

IUPACdiethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(OOCC)OP(=O)(OOCC)OOCC
InChIInChI=1S/C24H50O10P2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-35(25,31-27-6-2)34-36(26,32-28-7-3)33-29-8-4/h15-16H,5-14,17-24H2,1-4H3
InChIKeySHLSTRSSSAKPQM-UHFFFAOYSA-N
MW560.60 g/mol
LogP9.18
Rot. Bonds28

About diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate

diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate (PubChem CID 91180565) has the molecular formula C24H50O10P2 and a molecular weight of 560.60 g/mol. Its IUPAC name is diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate.

Molecular Properties

Compound Namediethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate
PubChem CID91180565
Molecular FormulaC24H50O10P2
Molecular Weight560.60 g/mol
Exact Mass560.29
IUPAC Namediethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(OOCC)OP(=O)(OOCC)OOCC
InChIInChI=1S/C24H50O10P2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-35(25,31-27-6-2)34-36(26,32-28-7-3)33-29-8-4/h15-16H,5-14,17-24H2,1-4H3
InChIKeySHLSTRSSSAKPQM-UHFFFAOYSA-N
XLogP9.18
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl [(E)-octadec-9-enyl] phosphate
CID 87076842
[ethoxy-[(E)-octadec-9-enoxy]phosphoryl]oxy-trimethylazanium
CID 175593727
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
(Z)-1-[ethenyl-[(Z)-octadec-9-enoxy]phosphoryl]oxyoctadec-9-ene
CID 10746277
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
potassium tris-decyl phosphate
CID 21118666
alumane;trioctyl phosphate
CID 175071420
diheptyl propyl phosphate
CID 22497721
dibutyl decyl phosphate
CID 19784867

Frequently Asked Questions

What is the IUPAC name of diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate?
The IUPAC name of diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate (CID 91180565) is diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate.
What is the SMILES notation for diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate?
The canonical SMILES for diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate is CCCCCCCCC=CCCCCCCCCOP(=O)(OOCC)OP(=O)(OOCC)OOCC.
What is the InChIKey of diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate?
The InChIKey is SHLSTRSSSAKPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O10P2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30-35(25,31-27-6-2)34-36(26,32-28-7-3)33-29-8-4/h15-16H,5-14,17-24H2,1-4H3.
What are the key properties of diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate?
diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate has a molecular weight of 560.60 g/mol, XLogP of 9.18, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy [ethylperoxy(octadec-9-enoxy)phosphoryl] phosphate is sourced from PubChem (CID 91180565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).