2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile

C21H37N — CID 58446707

IUPAC2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile
SMILESC[C@H](C(C#N)CCC(C)(C)C)C1CCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C21H37N/c1-15-8-7-12-21(6)18(15)9-10-19(21)16(2)17(14-22)11-13-20(3,4)5/h15-19H,7-13H2,1-6H3/t15-,16+,17?,18?,19?,21-/m0/s1
InChIKeyPBAZYFQGLWNWLV-AYTSQOJNSA-N
MW303.53 g/mol
LogP6.44
Rot. Bonds4

About 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile

2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile (PubChem CID 58446707) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile.

Molecular Properties

Compound Name2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile
PubChem CID58446707
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC Name2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile
SMILESC[C@H](C(C#N)CCC(C)(C)C)C1CCC2[C@@H](C)CCC[C@]12C
InChIInChI=1S/C21H37N/c1-15-8-7-12-21(6)18(15)9-10-19(21)16(2)17(14-22)11-13-20(3,4)5/h15-19H,7-13H2,1-6H3/t15-,16+,17?,18?,19?,21-/m0/s1
InChIKeyPBAZYFQGLWNWLV-AYTSQOJNSA-N
XLogP6.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile?
The IUPAC name of 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile (CID 58446707) is 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile.
What is the SMILES notation for 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile?
The canonical SMILES for 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile is C[C@H](C(C#N)CCC(C)(C)C)C1CCC2[C@@H](C)CCC[C@]12C.
What is the InChIKey of 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile?
The InChIKey is PBAZYFQGLWNWLV-AYTSQOJNSA-N. The full InChI is InChI=1S/C21H37N/c1-15-8-7-12-21(6)18(15)9-10-19(21)16(2)17(14-22)11-13-20(3,4)5/h15-19H,7-13H2,1-6H3/t15-,16+,17?,18?,19?,21-/m0/s1.
What are the key properties of 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile?
2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile has a molecular weight of 303.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethyl]-5,5-dimethylhexanenitrile is sourced from PubChem (CID 58446707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).