3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal

C17H36O8P2 — CID 102406501

IUPAC3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal
SMILESCCCCCCOC(CC=O)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C17H36O8P2/c1-6-11-12-13-16-21-17(14-15-18,26(19,22-7-2)23-8-3)27(20,24-9-4)25-10-5/h15H,6-14,16H2,1-5H3
InChIKeyTVXHIQNUYBEUPM-UHFFFAOYSA-N
MW430.42 g/mol
LogP5.36
Rot. Bonds18

About 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal

3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal (PubChem CID 102406501) has the molecular formula C17H36O8P2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal.

Molecular Properties

Compound Name3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal
PubChem CID102406501
Molecular FormulaC17H36O8P2
Molecular Weight430.42 g/mol
Exact Mass430.19
IUPAC Name3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal
SMILESCCCCCCOC(CC=O)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C17H36O8P2/c1-6-11-12-13-16-21-17(14-15-18,26(19,22-7-2)23-8-3)27(20,24-9-4)25-10-5/h15H,6-14,16H2,1-5H3
InChIKeyTVXHIQNUYBEUPM-UHFFFAOYSA-N
XLogP5.36
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trihexoxyacetaldehyde
CID 88826510
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
azane;didodecyl ethyl phosphate
CID 170436215
ethyl fluoro octyl phosphate
CID 141337473
1-dichlorophosphoryloxyoctadecane
CID 88757359
ethyl hexyl phosphate
CID 22057005
1-[ethoxy(ethyl)phosphoryl]oxyheptane
CID 88847628
1-diethoxyphosphoryl-2-dioctoxyphosphorylhydrazine
CID 151189278
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
calcium bis(dihexyl phosphate)
CID 159957382
calcium dotriacontyl phosphate
CID 164901019

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal?
The IUPAC name of 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal (CID 102406501) is 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal.
What is the SMILES notation for 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal?
The canonical SMILES for 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal is CCCCCCOC(CC=O)(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal?
The InChIKey is TVXHIQNUYBEUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O8P2/c1-6-11-12-13-16-21-17(14-15-18,26(19,22-7-2)23-8-3)27(20,24-9-4)25-10-5/h15H,6-14,16H2,1-5H3.
What are the key properties of 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal?
3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal has a molecular weight of 430.42 g/mol, XLogP of 5.36, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(diethoxyphosphoryl)-3-hexoxypropanal is sourced from PubChem (CID 102406501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).