dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate

C44H97O4P3 — CID 141220926

IUPACdodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate
SMILESCCCCCCCCCCCCOP(=O)(OP(CCCC)(CCCC)(CCCC)CCCC)OP(CCCC)(CCCC)(CCCC)CCCC
InChIInChI=1S/C44H97O4P3/c1-10-19-28-29-30-31-32-33-34-35-36-46-49(45,47-50(37-20-11-2,38-21-12-3,39-22-13-4)40-23-14-5)48-51(41-24-15-6,42-25-16-7,43-26-17-8)44-27-18-9/h10-44H2,1-9H3
InChIKeyBHBYWZGQPSDXPF-UHFFFAOYSA-N
MW783.18 g/mol
LogP17.40
Rot. Bonds40

About dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate

dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate (PubChem CID 141220926) has the molecular formula C44H97O4P3 and a molecular weight of 783.18 g/mol. Its IUPAC name is dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate.

Molecular Properties

Compound Namedodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate
PubChem CID141220926
Molecular FormulaC44H97O4P3
Molecular Weight783.18 g/mol
Exact Mass782.66
IUPAC Namedodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate
SMILESCCCCCCCCCCCCOP(=O)(OP(CCCC)(CCCC)(CCCC)CCCC)OP(CCCC)(CCCC)(CCCC)CCCC
InChIInChI=1S/C44H97O4P3/c1-10-19-28-29-30-31-32-33-34-35-36-46-49(45,47-50(37-20-11-2,38-21-12-3,39-22-13-4)40-23-14-5)48-51(41-24-15-6,42-25-16-7,43-26-17-8)44-27-18-9/h10-44H2,1-9H3
InChIKeyBHBYWZGQPSDXPF-UHFFFAOYSA-N
XLogP17.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.18
LogP ≤ 517.40
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

octyl bis[tributyl(methyl)-λ5-phosphanyl] phosphate
CID 141220927
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
[diethyl(dimethyl)-λ5-phosphanyl] dioctyl phosphate
CID 87473467
azane;didodecyl ethyl phosphate
CID 170436215
tris(3-pentadecoxypropyl) phosphate
CID 126525532

Frequently Asked Questions

What is the IUPAC name of dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate?
The IUPAC name of dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate (CID 141220926) is dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate.
What is the SMILES notation for dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate?
The canonical SMILES for dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate is CCCCCCCCCCCCOP(=O)(OP(CCCC)(CCCC)(CCCC)CCCC)OP(CCCC)(CCCC)(CCCC)CCCC.
What is the InChIKey of dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate?
The InChIKey is BHBYWZGQPSDXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H97O4P3/c1-10-19-28-29-30-31-32-33-34-35-36-46-49(45,47-50(37-20-11-2,38-21-12-3,39-22-13-4)40-23-14-5)48-51(41-24-15-6,42-25-16-7,43-26-17-8)44-27-18-9/h10-44H2,1-9H3.
What are the key properties of dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate?
dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate has a molecular weight of 783.18 g/mol, XLogP of 17.40, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl bis(tetrabutyl-λ5-phosphanyl) phosphate is sourced from PubChem (CID 141220926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).