butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate

C13H24NO5P — CID 142426427

IUPACbutyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate
SMILESCCCCOP(=O)(OCCC#N)OC[C@@H]1CC[C@H](C)O1
InChIInChI=1S/C13H24NO5P/c1-3-4-9-16-20(15,17-10-5-8-14)18-11-13-7-6-12(2)19-13/h12-13H,3-7,9-11H2,1-2H3/t12-,13-,20?/m0/s1
InChIKeyDTOBEWPXZXKQND-CFLSSUJWSA-N
MW305.31 g/mol
LogP3.43
Rot. Bonds10

About butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate

butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate (PubChem CID 142426427) has the molecular formula C13H24NO5P and a molecular weight of 305.31 g/mol. Its IUPAC name is butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namebutyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate
PubChem CID142426427
Molecular FormulaC13H24NO5P
Molecular Weight305.31 g/mol
Exact Mass305.14
IUPAC Namebutyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate
SMILESCCCCOP(=O)(OCCC#N)OC[C@@H]1CC[C@H](C)O1
InChIInChI=1S/C13H24NO5P/c1-3-4-9-16-20(15,17-10-5-8-14)18-11-13-7-6-12(2)19-13/h12-13H,3-7,9-11H2,1-2H3/t12-,13-,20?/m0/s1
InChIKeyDTOBEWPXZXKQND-CFLSSUJWSA-N
XLogP3.43
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.43
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 butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate?
The IUPAC name of butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate (CID 142426427) is butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate.
What is the SMILES notation for butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate?
The canonical SMILES for butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate is CCCCOP(=O)(OCCC#N)OC[C@@H]1CC[C@H](C)O1.
What is the InChIKey of butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate?
The InChIKey is DTOBEWPXZXKQND-CFLSSUJWSA-N. The full InChI is InChI=1S/C13H24NO5P/c1-3-4-9-16-20(15,17-10-5-8-14)18-11-13-7-6-12(2)19-13/h12-13H,3-7,9-11H2,1-2H3/t12-,13-,20?/m0/s1.
What are the key properties of butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate?
butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate has a molecular weight of 305.31 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyanoethyl [(2S,5S)-5-methyloxolan-2-yl]methyl phosphate is sourced from PubChem (CID 142426427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).