3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile

C18H23N5O5 — CID 170097064

IUPAC3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile
SMILESN#CCCOC(COCC#N)C(OCCC#N)C(COCC#N)OCCC#N
InChIInChI=1S/C18H23N5O5/c19-4-1-9-26-16(14-24-12-7-22)18(28-11-3-6-21)17(15-25-13-8-23)27-10-2-5-20/h16-18H,1-3,9-15H2
InChIKeyZUJQASVHKWHPOS-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.96
Rot. Bonds17

About 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile

3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile (PubChem CID 170097064) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile
PubChem CID170097064
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile
SMILESN#CCCOC(COCC#N)C(OCCC#N)C(COCC#N)OCCC#N
InChIInChI=1S/C18H23N5O5/c19-4-1-9-26-16(14-24-12-7-22)18(28-11-3-6-21)17(15-25-13-8-23)27-10-2-5-20/h16-18H,1-3,9-15H2
InChIKeyZUJQASVHKWHPOS-UHFFFAOYSA-N
XLogP0.96
TPSA165.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.96
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-[2,3,4-tris(2-cyanoethoxy)-5-(cyanomethoxy)pentoxy]propanenitrile
CID 170012293
3-[1,3-bis(cyanomethoxy)propan-2-yloxy]propanenitrile
CID 166871037
4-[2,3,4,5-tetrakis(3-cyanopropoxy)pentoxy]butanenitrile
CID 170011516
4-[5-butoxy-2,3,4-tris(3-cyanopropoxy)pentoxy]butanenitrile
CID 170037344
3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile
CID 143800330
4-(cyanomethoxy)butanenitrile
CID 142730412
2-(2,2-difluoroethoxy)acetonitrile
CID 82006298
3-(1,2,3-trifluoropropoxy)propanenitrile
CID 175462226
3-[1-(2-cyanoethoxy)ethoxy]propanenitrile;3-methoxypropanenitrile
CID 86745402
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
2-(3-methylbutoxy)acetonitrile
CID 24695649

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile?
The IUPAC name of 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile (CID 170097064) is 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile.
What is the SMILES notation for 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile?
The canonical SMILES for 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile is N#CCCOC(COCC#N)C(OCCC#N)C(COCC#N)OCCC#N.
What is the InChIKey of 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile?
The InChIKey is ZUJQASVHKWHPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c19-4-1-9-26-16(14-24-12-7-22)18(28-11-3-6-21)17(15-25-13-8-23)27-10-2-5-20/h16-18H,1-3,9-15H2.
What are the key properties of 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile?
3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile has a molecular weight of 389.41 g/mol, XLogP of 0.96, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(2-cyanoethoxy)-1,5-bis(cyanomethoxy)pentan-2-yl]oxypropanenitrile is sourced from PubChem (CID 170097064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).