6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene

C13H28O5P2 — CID 129362430

IUPAC6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene
SMILESC=CCCCC[P@](=O)(CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C13H28O5P2/c1-5-9-10-11-12-19(14,16-6-2)13-20(15,17-7-3)18-8-4/h5H,1,6-13H2,2-4H3/t19-/m1/s1
InChIKeyNKEGRYWFFKKCIR-LJQANCHMSA-N
MW326.31 g/mol
LogP4.88
Rot. Bonds13

About 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene

6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene (PubChem CID 129362430) has the molecular formula C13H28O5P2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene.

Molecular Properties

Compound Name6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene
PubChem CID129362430
Molecular FormulaC13H28O5P2
Molecular Weight326.31 g/mol
Exact Mass326.14
IUPAC Name6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene
SMILESC=CCCCC[P@](=O)(CP(=O)(OCC)OCC)OCC
InChIInChI=1S/C13H28O5P2/c1-5-9-10-11-12-19(14,16-6-2)13-20(15,17-7-3)18-8-4/h5H,1,6-13H2,2-4H3/t19-/m1/s1
InChIKeyNKEGRYWFFKKCIR-LJQANCHMSA-N
XLogP4.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[di(propan-2-yloxy)phosphorylmethyl-ethoxyphosphoryl]undec-1-ene
CID 21054116
ethoxy(undec-10-enyl)phosphinate
CID 71356470
ethoxy(hept-6-enyl)phosphinic acid
CID 57098735
11-dibutoxyphosphorylundec-1-ene
CID 23108314
2-diethoxyphosphoryl-N-hex-5-enylacetamide
CID 102260976
3-diethoxyphosphorylprop-1-ene
CID 573014
but-3-enyl(methyl)phosphinic acid;hex-5-enyl(methyl)phosphinic acid
CID 159912714
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]propyl 4-methylbenzenesulfonate;3-diethoxyphosphorylpropyl 4-methylbenzenesulfonate;3-dimethylphosphorylpropyl 4-methylbenzenesulfonate
CID 162052889
5-diethoxyphosphorylpentanenitrile
CID 54374059

Frequently Asked Questions

What is the IUPAC name of 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene?
The IUPAC name of 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene (CID 129362430) is 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene.
What is the SMILES notation for 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene?
The canonical SMILES for 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene is C=CCCCC[P@](=O)(CP(=O)(OCC)OCC)OCC.
What is the InChIKey of 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene?
The InChIKey is NKEGRYWFFKKCIR-LJQANCHMSA-N. The full InChI is InChI=1S/C13H28O5P2/c1-5-9-10-11-12-19(14,16-6-2)13-20(15,17-7-3)18-8-4/h5H,1,6-13H2,2-4H3/t19-/m1/s1.
What are the key properties of 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene?
6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene has a molecular weight of 326.31 g/mol, XLogP of 4.88, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene is sourced from PubChem (CID 129362430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).