2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

C16H34O7P2 — CID 90047620

IUPAC2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCOP(=O)(OCCCC)C(C)(C)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C16H34O7P2/c1-7-9-11-19-24(17,20-12-10-8-2)16(5,6)23-25(18)21-13-15(3,4)14-22-25/h7-14H2,1-6H3
InChIKeyZFDAYOZJXBNGKL-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.75
Rot. Bonds11

About 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide

2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 90047620) has the molecular formula C16H34O7P2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID90047620
Molecular FormulaC16H34O7P2
Molecular Weight400.39 g/mol
Exact Mass400.18
IUPAC Name2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCOP(=O)(OCCCC)C(C)(C)OP1(=O)OCC(C)(C)CO1
InChIInChI=1S/C16H34O7P2/c1-7-9-11-19-24(17,20-12-10-8-2)16(5,6)23-25(18)21-13-15(3,4)14-22-25/h7-14H2,1-6H3
InChIKeyZFDAYOZJXBNGKL-UHFFFAOYSA-N
XLogP5.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 90047620) is 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is CCCCOP(=O)(OCCCC)C(C)(C)OP1(=O)OCC(C)(C)CO1.
What is the InChIKey of 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is ZFDAYOZJXBNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O7P2/c1-7-9-11-19-24(17,20-12-10-8-2)16(5,6)23-25(18)21-13-15(3,4)14-22-25/h7-14H2,1-6H3.
What are the key properties of 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 400.39 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dibutoxyphosphorylpropan-2-yloxy)-5,5-dimethyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 90047620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).