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

C15H31NO9P2 — CID 89373932

IUPAC2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate
SMILESCCCOCCOP(=O)(OCCC#N)OCCOCCOP(C)(=O)OCC
InChIInChI=1S/C15H31NO9P2/c1-4-8-19-11-14-24-27(18,23-9-6-7-16)25-15-12-20-10-13-22-26(3,17)21-5-2/h4-6,8-15H2,1-3H3
InChIKeyOPSJOCAXHYYXKP-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.38
Rot. Bonds19

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

2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate (PubChem CID 89373932) has the molecular formula C15H31NO9P2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate.

Molecular Properties

Compound Name2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate
PubChem CID89373932
Molecular FormulaC15H31NO9P2
Molecular Weight431.36 g/mol
Exact Mass431.15
IUPAC Name2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate
SMILESCCCOCCOP(=O)(OCCC#N)OCCOCCOP(C)(=O)OCC
InChIInChI=1S/C15H31NO9P2/c1-4-8-19-11-14-24-27(18,23-9-6-7-16)25-15-12-20-10-13-22-26(3,17)21-5-2/h4-6,8-15H2,1-3H3
InChIKeyOPSJOCAXHYYXKP-UHFFFAOYSA-N
XLogP3.38
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(2-hydroxyethoxy)ethyl phosphate
CID 20730228
2-cyanoethyl diethyl phosphate
CID 54310763
1-[methyl(propoxy)phosphoryl]oxypropane
CID 566276
2-cyanoethyl dimethyl phosphate
CID 20665266
2-ethoxyethyl diethyl phosphate
CID 3052884
1-deuteriooxy-2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethane
CID 59925689
3-(4-propoxybutoxy)propanenitrile
CID 146175563
tris(2-butoxyethyl) phosphate
CID 6540
but-3-ynyl diethyl phosphate
CID 152673570
2-[butoxy(methyl)phosphoryl]oxyacetonitrile
CID 71443697
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
diethyl 2-methoxyethyl phosphate
CID 547489

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate?
The IUPAC name of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate (CID 89373932) is 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate.
What is the SMILES notation for 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate?
The canonical SMILES for 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate is CCCOCCOP(=O)(OCCC#N)OCCOCCOP(C)(=O)OCC.
What is the InChIKey of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate?
The InChIKey is OPSJOCAXHYYXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO9P2/c1-4-8-19-11-14-24-27(18,23-9-6-7-16)25-15-12-20-10-13-22-26(3,17)21-5-2/h4-6,8-15H2,1-3H3.
What are the key properties of 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate?
2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate has a molecular weight of 431.36 g/mol, XLogP of 3.38, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-[2-[ethoxy(methyl)phosphoryl]oxyethoxy]ethyl 2-propoxyethyl phosphate is sourced from PubChem (CID 89373932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).