octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate

C34H77O4P3 — CID 141220927

IUPACoctyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate
SMILESCCCCCCCCOP(=O)(OP(C)(CCCC)(CCCC)CCCC)OP(C)(CCCC)(CCCC)CCCC
InChIInChI=1S/C34H77O4P3/c1-10-17-24-25-26-27-28-36-39(35,37-40(8,29-18-11-2,30-19-12-3)31-20-13-4)38-41(9,32-21-14-5,33-22-15-6)34-23-16-7/h10-34H2,1-9H3
InChIKeyMVTBYMVRPBKCJD-UHFFFAOYSA-N
MW642.91 g/mol
LogP13.50
Rot. Bonds30

About octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate

octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate (PubChem CID 141220927) has the molecular formula C34H77O4P3 and a molecular weight of 642.91 g/mol. Its IUPAC name is octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate.

Molecular Properties

Compound Nameoctyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate
PubChem CID141220927
Molecular FormulaC34H77O4P3
Molecular Weight642.91 g/mol
Exact Mass642.50
IUPAC Nameoctyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate
SMILESCCCCCCCCOP(=O)(OP(C)(CCCC)(CCCC)CCCC)OP(C)(CCCC)(CCCC)CCCC
InChIInChI=1S/C34H77O4P3/c1-10-17-24-25-26-27-28-36-39(35,37-40(8,29-18-11-2,30-19-12-3)31-20-13-4)38-41(9,32-21-14-5,33-22-15-6)34-23-16-7/h10-34H2,1-9H3
InChIKeyMVTBYMVRPBKCJD-UHFFFAOYSA-N
XLogP13.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 513.50
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 bis(tetrabutyl-λ5-phosphanyl) phosphate
CID 141220926
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate
CID 87473467
diheptyl propyl phosphate
CID 22497721
alumane;trioctyl phosphate
CID 175071420
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
tris(3-pentadecoxypropyl) phosphate
CID 126525532
azane;didodecyl ethyl phosphate
CID 170436215

Frequently Asked Questions

What is the IUPAC name of octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate?
The IUPAC name of octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate (CID 141220927) is octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate.
What is the SMILES notation for octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate?
The canonical SMILES for octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate is CCCCCCCCOP(=O)(OP(C)(CCCC)(CCCC)CCCC)OP(C)(CCCC)(CCCC)CCCC.
What is the InChIKey of octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate?
The InChIKey is MVTBYMVRPBKCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H77O4P3/c1-10-17-24-25-26-27-28-36-39(35,37-40(8,29-18-11-2,30-19-12-3)31-20-13-4)38-41(9,32-21-14-5,33-22-15-6)34-23-16-7/h10-34H2,1-9H3.
What are the key properties of octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate?
octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate has a molecular weight of 642.91 g/mol, XLogP of 13.50, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate is sourced from PubChem (CID 141220927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).