[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate

C22H50O4P2 — CID 87473467

IUPAC[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OP(C)(C)(CC)CC
InChIInChI=1S/C22H50O4P2/c1-7-11-13-15-17-19-21-24-27(23,26-28(5,6,9-3)10-4)25-22-20-18-16-14-12-8-2/h7-22H2,1-6H3
InChIKeyVCGMUTQRMJZKRO-UHFFFAOYSA-N
MW440.59 g/mol
LogP8.63
Rot. Bonds20

About [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate

[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate (PubChem CID 87473467) has the molecular formula C22H50O4P2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate.

Molecular Properties

Compound Name[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate
PubChem CID87473467
Molecular FormulaC22H50O4P2
Molecular Weight440.59 g/mol
Exact Mass440.32
IUPAC Name[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate
SMILESCCCCCCCCOP(=O)(OCCCCCCCC)OP(C)(C)(CC)CC
InChIInChI=1S/C22H50O4P2/c1-7-11-13-15-17-19-21-24-27(23,26-28(5,6,9-3)10-4)25-22-20-18-16-14-12-8-2/h7-22H2,1-6H3
InChIKeyVCGMUTQRMJZKRO-UHFFFAOYSA-N
XLogP8.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate
CID 141220927
dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate
CID 141220926
azane;didodecyl ethyl phosphate
CID 170436215
tris(3-pentadecoxypropyl) phosphate
CID 126525532

Frequently Asked Questions

What is the IUPAC name of [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate?
The IUPAC name of [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate (CID 87473467) is [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate.
What is the SMILES notation for [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate?
The canonical SMILES for [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate is CCCCCCCCOP(=O)(OCCCCCCCC)OP(C)(C)(CC)CC.
What is the InChIKey of [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate?
The InChIKey is VCGMUTQRMJZKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50O4P2/c1-7-11-13-15-17-19-21-24-27(23,26-28(5,6,9-3)10-4)25-22-20-18-16-14-12-8-2/h7-22H2,1-6H3.
What are the key properties of [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate?
[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate has a molecular weight of 440.59 g/mol, XLogP of 8.63, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate is sourced from PubChem (CID 87473467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).