2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate

C12H22NO5P — CID 59886200

IUPAC2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate
SMILES[3H]C1CC(OP(=O)(OCCC#N)OC(C)C)C(CC)O1
InChIInChI=1S/C12H22NO5P/c1-4-11-12(6-9-15-11)18-19(14,17-10(2)3)16-8-5-7-13/h10-12H,4-6,8-9H2,1-3H3/i9T
InChIKeyVNDGZZJNGNXPPB-FIRFLZKJSA-N
MW293.29 g/mol
LogP3.03
Rot. Bonds8

About 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate

2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate (PubChem CID 59886200) has the molecular formula C12H22NO5P and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate.

Molecular Properties

Compound Name2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate
PubChem CID59886200
Molecular FormulaC12H22NO5P
Molecular Weight293.29 g/mol
Exact Mass293.13
IUPAC Name2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate
SMILES[3H]C1CC(OP(=O)(OCCC#N)OC(C)C)C(CC)O1
InChIInChI=1S/C12H22NO5P/c1-4-11-12(6-9-15-11)18-19(14,17-10(2)3)16-8-5-7-13/h10-12H,4-6,8-9H2,1-3H3/i9T
InChIKeyVNDGZZJNGNXPPB-FIRFLZKJSA-N
XLogP3.03
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.03
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 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate?
The IUPAC name of 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate (CID 59886200) is 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate.
What is the SMILES notation for 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate?
The canonical SMILES for 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate is [3H]C1CC(OP(=O)(OCCC#N)OC(C)C)C(CC)O1.
What is the InChIKey of 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate?
The InChIKey is VNDGZZJNGNXPPB-FIRFLZKJSA-N. The full InChI is InChI=1S/C12H22NO5P/c1-4-11-12(6-9-15-11)18-19(14,17-10(2)3)16-8-5-7-13/h10-12H,4-6,8-9H2,1-3H3/i9T.
What are the key properties of 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate?
2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate has a molecular weight of 293.29 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (2-ethyl-5-tritiooxolan-3-yl) propan-2-yl phosphate is sourced from PubChem (CID 59886200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).