2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate

C14H29NO10P2 — CID 20730228

IUPAC2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate
SMILESCCOP(C)(=O)OCCOCCOP(=O)(OCCC#N)OCCOCCO
InChIInChI=1S/C14H29NO10P2/c1-3-21-26(2,17)22-12-9-20-11-14-25-27(18,23-7-4-5-15)24-13-10-19-8-6-16/h16H,3-4,6-14H2,1-2H3
InChIKeyHNEPFRAAXLTTCG-UHFFFAOYSA-N
MW433.33 g/mol
LogP1.96
Rot. Bonds19

About 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate

2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate (PubChem CID 20730228) has the molecular formula C14H29NO10P2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate
PubChem CID20730228
Molecular FormulaC14H29NO10P2
Molecular Weight433.33 g/mol
Exact Mass433.13
IUPAC Name2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate
SMILESCCOP(C)(=O)OCCOCCOP(=O)(OCCC#N)OCCOCCO
InChIInChI=1S/C14H29NO10P2/c1-3-21-26(2,17)22-12-9-20-11-14-25-27(18,23-7-4-5-15)24-13-10-19-8-6-16/h16H,3-4,6-14H2,1-2H3
InChIKeyHNEPFRAAXLTTCG-UHFFFAOYSA-N
XLogP1.96
TPSA142.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate
CID 89373932
2-cyanoethyl diethyl phosphate
CID 54310763
1-deuteriooxy-2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethane
CID 59925689
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 138625033
2-cyanoethyl dimethyl phosphate
CID 20665266
2-ethoxyethyl diethyl phosphate
CID 3052884
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;methylphosphonic acid
CID 175378176
bis(2-(2-ethoxyethoxy)ethanol);hydrate
CID 87793690
2-(2-ethoxyethoxy)ethanol;propan-2-one
CID 158361782
but-3-ynyl diethyl phosphate
CID 152673570
tris(2-butoxyethyl) phosphate
CID 6540
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate?
The IUPAC name of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate (CID 20730228) is 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate.
What is the SMILES notation for 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate?
The canonical SMILES for 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate is CCOP(C)(=O)OCCOCCOP(=O)(OCCC#N)OCCOCCO.
What is the InChIKey of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate?
The InChIKey is HNEPFRAAXLTTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO10P2/c1-3-21-26(2,17)22-12-9-20-11-14-25-27(18,23-7-4-5-15)24-13-10-19-8-6-16/h16H,3-4,6-14H2,1-2H3.
What are the key properties of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate?
2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate has a molecular weight of 433.33 g/mol, XLogP of 1.96, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-(2-hydroxyethoxy)ethyl phosphate is sourced from PubChem (CID 20730228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).