3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile

C19H25N5O5 — CID 170012293

IUPAC3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile
SMILESN#CCCOCC(OCCC#N)C(OCCC#N)C(COCC#N)OCCC#N
InChIInChI=1S/C19H25N5O5/c20-5-1-10-25-15-17(27-11-2-6-21)19(29-13-4-8-23)18(16-26-14-9-24)28-12-3-7-22/h17-19H,1-4,10-16H2
InChIKeyBHTJCUUKXGMINJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.35
Rot. Bonds18

About 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile

3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile (PubChem CID 170012293) has the molecular formula C19H25N5O5 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile.

Molecular Properties

Compound Name3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile
PubChem CID170012293
Molecular FormulaC19H25N5O5
Molecular Weight403.44 g/mol
Exact Mass403.19
IUPAC Name3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile
SMILESN#CCCOCC(OCCC#N)C(OCCC#N)C(COCC#N)OCCC#N
InChIInChI=1S/C19H25N5O5/c20-5-1-10-25-15-17(27-11-2-6-21)19(29-13-4-8-23)18(16-26-14-9-24)28-12-3-7-22/h17-19H,1-4,10-16H2
InChIKeyBHTJCUUKXGMINJ-UHFFFAOYSA-N
XLogP1.35
TPSA165.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile
CID 170097064
4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile
CID 170011516
3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile
CID 166871037
3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile
CID 143800330
4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
CID 170037344
4-(cyanomethoxy)butanenitrile
CID 142730412
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
2-(2,2-difluoroethoxy)acetonitrile
CID 82006298
3-[2-(2,5-dimethylhexan-3-yloxy)ethoxy]propanenitrile
CID 163492336

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile?
The IUPAC name of 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile (CID 170012293) is 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile.
What is the SMILES notation for 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile?
The canonical SMILES for 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile is N#CCCOCC(OCCC#N)C(OCCC#N)C(COCC#N)OCCC#N.
What is the InChIKey of 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile?
The InChIKey is BHTJCUUKXGMINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5/c20-5-1-10-25-15-17(27-11-2-6-21)19(29-13-4-8-23)18(16-26-14-9-24)28-12-3-7-22/h17-19H,1-4,10-16H2.
What are the key properties of 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile?
3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile has a molecular weight of 403.44 g/mol, XLogP of 1.35, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile is sourced from PubChem (CID 170012293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).