5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane

C22H39N3O — CID 143829482

IUPAC5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane
SMILESCC.CC(C)(CCCCC#N)C(CCCC#N)C(C)(C)COCCC#N
InChIInChI=1S/C20H33N3O.C2H6/c1-19(2,12-7-5-8-13-21)18(11-6-9-14-22)20(3,4)17-24-16-10-15-23;1-2/h18H,5-12,16-17H2,1-4H3;1-2H3
InChIKeyBMHUNCNSCDGHGI-UHFFFAOYSA-N
MW361.57 g/mol
LogP6.39
Rot. Bonds13

About 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane

5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane (PubChem CID 143829482) has the molecular formula C22H39N3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane.

Molecular Properties

Compound Name5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane
PubChem CID143829482
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC Name5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane
SMILESCC.CC(C)(CCCCC#N)C(CCCC#N)C(C)(C)COCCC#N
InChIInChI=1S/C20H33N3O.C2H6/c1-19(2,12-7-5-8-13-21)18(11-6-9-14-22)20(3,4)17-24-16-10-15-23;1-2/h18H,5-12,16-17H2,1-4H3;1-2H3
InChIKeyBMHUNCNSCDGHGI-UHFFFAOYSA-N
XLogP6.39
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane?
The IUPAC name of 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane (CID 143829482) is 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane.
What is the SMILES notation for 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane?
The canonical SMILES for 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane is CC.CC(C)(CCCCC#N)C(CCCC#N)C(C)(C)COCCC#N.
What is the InChIKey of 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane?
The InChIKey is BMHUNCNSCDGHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.C2H6/c1-19(2,12-7-5-8-13-21)18(11-6-9-14-22)20(3,4)17-24-16-10-15-23;1-2/h18H,5-12,16-17H2,1-4H3;1-2H3.
What are the key properties of 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane?
5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane has a molecular weight of 361.57 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane is sourced from PubChem (CID 143829482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).