4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile

C23H30N6O2 — CID 167218914

IUPAC4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile
SMILESN#CCCOC(CCC#N)CC(CCC#N)(CCC#N)CC(CCC#N)OCCC#N
InChIInChI=1S/C23H30N6O2/c24-11-1-7-21(30-17-5-15-28)19-23(9-3-13-26,10-4-14-27)20-22(8-2-12-25)31-18-6-16-29/h21-22H,1-10,17-20H2
InChIKeySTCJDMKTOKRIHR-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.57
Rot. Bonds18

About 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile

4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile (PubChem CID 167218914) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile.

Molecular Properties

Compound Name4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile
PubChem CID167218914
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile
SMILESN#CCCOC(CCC#N)CC(CCC#N)(CCC#N)CC(CCC#N)OCCC#N
InChIInChI=1S/C23H30N6O2/c24-11-1-7-21(30-17-5-15-28)19-23(9-3-13-26,10-4-14-27)20-22(8-2-12-25)31-18-6-16-29/h21-22H,1-10,17-20H2
InChIKeySTCJDMKTOKRIHR-UHFFFAOYSA-N
XLogP4.57
TPSA161.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile?
The IUPAC name of 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile (CID 167218914) is 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile.
What is the SMILES notation for 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile?
The canonical SMILES for 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile is N#CCCOC(CCC#N)CC(CCC#N)(CCC#N)CC(CCC#N)OCCC#N.
What is the InChIKey of 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile?
The InChIKey is STCJDMKTOKRIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c24-11-1-7-21(30-17-5-15-28)19-23(9-3-13-26,10-4-14-27)20-22(8-2-12-25)31-18-6-16-29/h21-22H,1-10,17-20H2.
What are the key properties of 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile?
4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile has a molecular weight of 422.53 g/mol, XLogP of 4.57, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(2-cyanoethoxy)-6,6-bis(2-cyanoethyl)undecanedinitrile is sourced from PubChem (CID 167218914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).