1,3-dimethyloctane-1,3,7-tricarbonitrile

C13H19N3 — CID 122418902

IUPAC1,3-dimethyloctane-1,3,7-tricarbonitrile
SMILESCC(C#N)CCCC(C)(C#N)CC(C)C#N
InChIInChI=1S/C13H19N3/c1-11(8-14)5-4-6-13(3,10-16)7-12(2)9-15/h11-12H,4-7H2,1-3H3
InChIKeyRMBBZCFIENSHJC-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.40
Rot. Bonds6

About 1,3-dimethyloctane-1,3,7-tricarbonitrile

1,3-dimethyloctane-1,3,7-tricarbonitrile (PubChem CID 122418902) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 1,3-dimethyloctane-1,3,7-tricarbonitrile.

Molecular Properties

Compound Name1,3-dimethyloctane-1,3,7-tricarbonitrile
PubChem CID122418902
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name1,3-dimethyloctane-1,3,7-tricarbonitrile
SMILESCC(C#N)CCCC(C)(C#N)CC(C)C#N
InChIInChI=1S/C13H19N3/c1-11(8-14)5-4-6-13(3,10-16)7-12(2)9-15/h11-12H,4-7H2,1-3H3
InChIKeyRMBBZCFIENSHJC-UHFFFAOYSA-N
XLogP3.40
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-2,5-dimethylhexanedinitrile
CID 102412006
CID 21032517
CID 21032517
2,6-dimethylheptanedinitrile
CID 15584321
methane;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77-tetracontamethyloctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarbonitrile
CID 123283380
5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile
CID 57242697
2-methylhexadec-15-enenitrile
CID 54387096
1,2,3-trimethylhexane-1,3,5-tricarbonitrile
CID 122418973
4-cyanopentanoic acid;2-methylpropan-2-ol
CID 161310964
2-methyl-6-oxooctanenitrile
CID 162414520
6-(dimethylamino)-2-methylhexanenitrile
CID 54049734
CID 20836044
CID 20836044
2-hydroxy-2,6,10,14-tetramethylpentadecanenitrile
CID 3268041

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyloctane-1,3,7-tricarbonitrile?
The IUPAC name of 1,3-dimethyloctane-1,3,7-tricarbonitrile (CID 122418902) is 1,3-dimethyloctane-1,3,7-tricarbonitrile.
What is the SMILES notation for 1,3-dimethyloctane-1,3,7-tricarbonitrile?
The canonical SMILES for 1,3-dimethyloctane-1,3,7-tricarbonitrile is CC(C#N)CCCC(C)(C#N)CC(C)C#N.
What is the InChIKey of 1,3-dimethyloctane-1,3,7-tricarbonitrile?
The InChIKey is RMBBZCFIENSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11(8-14)5-4-6-13(3,10-16)7-12(2)9-15/h11-12H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyloctane-1,3,7-tricarbonitrile?
1,3-dimethyloctane-1,3,7-tricarbonitrile has a molecular weight of 217.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyloctane-1,3,7-tricarbonitrile is sourced from PubChem (CID 122418902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).