1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane

C17H38O6P2 — CID 11338541

IUPAC1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CP(=O)(OCCCC)OCCCC)OCCCC
InChIInChI=1S/C17H38O6P2/c1-5-9-13-20-24(18,21-14-10-6-2)17-25(19,22-15-11-7-3)23-16-12-8-4/h5-17H2,1-4H3
InChIKeyILBNYNANQXYKOG-UHFFFAOYSA-N
MW400.43 g/mol
LogP6.60
Rot. Bonds18

About 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane

1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane (PubChem CID 11338541) has the molecular formula C17H38O6P2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane
PubChem CID11338541
Molecular FormulaC17H38O6P2
Molecular Weight400.43 g/mol
Exact Mass400.21
IUPAC Name1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CP(=O)(OCCCC)OCCCC)OCCCC
InChIInChI=1S/C17H38O6P2/c1-5-9-13-20-24(18,21-14-10-6-2)17-25(19,22-15-11-7-3)23-16-12-8-4/h5-17H2,1-4H3
InChIKeyILBNYNANQXYKOG-UHFFFAOYSA-N
XLogP6.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane?
The IUPAC name of 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane (CID 11338541) is 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane is CCCCOP(=O)(CP(=O)(OCCCC)OCCCC)OCCCC.
What is the InChIKey of 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane?
The InChIKey is ILBNYNANQXYKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38O6P2/c1-5-9-13-20-24(18,21-14-10-6-2)17-25(19,22-15-11-7-3)23-16-12-8-4/h5-17H2,1-4H3.
What are the key properties of 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane?
1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane has a molecular weight of 400.43 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(dibutoxyphosphorylmethyl)phosphoryl]oxybutane is sourced from PubChem (CID 11338541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).