ethane;6-methyl-4-propylheptanenitrile

C13H27N — CID 177048602

IUPACethane;6-methyl-4-propylheptanenitrile
SMILESCC.CCCC(CCC#N)CC(C)C
InChIInChI=1S/C11H21N.C2H6/c1-4-6-11(7-5-8-12)9-10(2)3;1-2/h10-11H,4-7,9H2,1-3H3;1-2H3
InChIKeyQIKTYVWDDUIICW-UHFFFAOYSA-N
MW197.37 g/mol
LogP4.78
Rot. Bonds6

About ethane;6-methyl-4-propylheptanenitrile

ethane;6-methyl-4-propylheptanenitrile (PubChem CID 177048602) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is ethane;6-methyl-4-propylheptanenitrile.

Molecular Properties

Compound Nameethane;6-methyl-4-propylheptanenitrile
PubChem CID177048602
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Nameethane;6-methyl-4-propylheptanenitrile
SMILESCC.CCCC(CCC#N)CC(C)C
InChIInChI=1S/C11H21N.C2H6/c1-4-6-11(7-5-8-12)9-10(2)3;1-2/h10-11H,4-7,9H2,1-3H3;1-2H3
InChIKeyQIKTYVWDDUIICW-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;6-methyl-4-propylheptanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dimethylheptanenitrile
CID 12673955
butanenitrile;ethane
CID 91457061
2,4-dimethyl-6-propylnonane
CID 57492214
4-ethyl-2-methylheptane;methane
CID 160575103
1,1,1-trifluoro-6-methyl-4-propylheptane
CID 162503503
8-ethyl-2-methyl-4-propyldodecane
CID 123360222
4-methylheptanedinitrile
CID 12673956
4,6-dimethyloctanenitrile
CID 142940400
alumane;butanenitrile
CID 174728323
(4S)-4-(hydroxymethyl)tetradecanenitrile
CID 134853842
5-hydroxy-4-propyloctanenitrile
CID 13164028
6-methylheptanenitrile
CID 22036153

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-4-propylheptanenitrile?
The IUPAC name of ethane;6-methyl-4-propylheptanenitrile (CID 177048602) is ethane;6-methyl-4-propylheptanenitrile.
What is the SMILES notation for ethane;6-methyl-4-propylheptanenitrile?
The canonical SMILES for ethane;6-methyl-4-propylheptanenitrile is CC.CCCC(CCC#N)CC(C)C.
What is the InChIKey of ethane;6-methyl-4-propylheptanenitrile?
The InChIKey is QIKTYVWDDUIICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N.C2H6/c1-4-6-11(7-5-8-12)9-10(2)3;1-2/h10-11H,4-7,9H2,1-3H3;1-2H3.
What are the key properties of ethane;6-methyl-4-propylheptanenitrile?
ethane;6-methyl-4-propylheptanenitrile has a molecular weight of 197.37 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-4-propylheptanenitrile is sourced from PubChem (CID 177048602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).