ethane;3-ethyl-3-methylhexanenitrile

C11H23N — CID 145394451

IUPACethane;3-ethyl-3-methylhexanenitrile
SMILESCC.CCCC(C)(CC)CC#N
InChIInChI=1S/C9H17N.C2H6/c1-4-6-9(3,5-2)7-8-10;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyYRJYBQDJABPZTH-UHFFFAOYSA-N
MW169.31 g/mol
LogP4.14
Rot. Bonds4

About ethane;3-ethyl-3-methylhexanenitrile

ethane;3-ethyl-3-methylhexanenitrile (PubChem CID 145394451) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is ethane;3-ethyl-3-methylhexanenitrile.

Molecular Properties

Compound Nameethane;3-ethyl-3-methylhexanenitrile
PubChem CID145394451
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Nameethane;3-ethyl-3-methylhexanenitrile
SMILESCC.CCCC(C)(CC)CC#N
InChIInChI=1S/C9H17N.C2H6/c1-4-6-9(3,5-2)7-8-10;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyYRJYBQDJABPZTH-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxy-3-methylhexanenitrile
CID 11819094
3-hydroxy-3-propylhexanenitrile
CID 114867092
ethane;4-ethyl-4-methylnonane
CID 164538733
3-(iodomethyl)-3-methylhexane
CID 121290697
ethane;3-ethyl-3-methylpentane
CID 158904304
4-ethyl-4-methylheptane;2-methylprop-1-ene
CID 170590523
4-ethyl-4-methyloctane;propane
CID 176660925
4-ethyl-4-methyloctane;isocyanic acid
CID 87136372
2-(cyanomethyl)-2-propylpentanoic acid
CID 144903309
tetrakis(2-methylpentan-2-olate);titanium(4+)
CID 22496813
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525835
N,3-diethyl-3-methylhexan-1-amine
CID 163633802

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-3-methylhexanenitrile?
The IUPAC name of ethane;3-ethyl-3-methylhexanenitrile (CID 145394451) is ethane;3-ethyl-3-methylhexanenitrile.
What is the SMILES notation for ethane;3-ethyl-3-methylhexanenitrile?
The canonical SMILES for ethane;3-ethyl-3-methylhexanenitrile is CC.CCCC(C)(CC)CC#N.
What is the InChIKey of ethane;3-ethyl-3-methylhexanenitrile?
The InChIKey is YRJYBQDJABPZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C2H6/c1-4-6-9(3,5-2)7-8-10;1-2/h4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;3-ethyl-3-methylhexanenitrile?
ethane;3-ethyl-3-methylhexanenitrile has a molecular weight of 169.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-3-methylhexanenitrile is sourced from PubChem (CID 145394451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).