3,6,7-trimethyloctanenitrile

C11H21N — CID 58029314

IUPAC3,6,7-trimethyloctanenitrile
SMILESCC(CC#N)CCC(C)C(C)C
InChIInChI=1S/C11H21N/c1-9(2)11(4)6-5-10(3)7-8-12/h9-11H,5-7H2,1-4H3
InChIKeyXOPLBXMGZYDABL-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.61
Rot. Bonds5

About 3,6,7-trimethyloctanenitrile

3,6,7-trimethyloctanenitrile (PubChem CID 58029314) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3,6,7-trimethyloctanenitrile.

Molecular Properties

Compound Name3,6,7-trimethyloctanenitrile
PubChem CID58029314
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3,6,7-trimethyloctanenitrile
SMILESCC(CC#N)CCC(C)C(C)C
InChIInChI=1S/C11H21N/c1-9(2)11(4)6-5-10(3)7-8-12/h9-11H,5-7H2,1-4H3
InChIKeyXOPLBXMGZYDABL-UHFFFAOYSA-N
XLogP3.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methylheptanedinitrile
CID 91621031
6-hydroxy-3-methylnonanenitrile
CID 174261450
3-methyl-4-sulfanylbutanenitrile
CID 57098048
(3S)-4-bromo-3-methylbutanenitrile
CID 14216279
(4-cyano-3-methylbutyl) formate
CID 88524019
3,7-dimethyloct-6-enenitrile
CID 89052536
(3S)-4-methoxy-3-methylbutanenitrile
CID 87592746
CID 59967777
CID 59967777
(3-cyano-2-methylpropyl)boronic acid
CID 161293369
2,3,6-trimethyl-8-(4,7,8-trimethylnonan-2-yloxy)nonane
CID 174626284
(6R)-1,1,1-trifluoro-3,6,7-trimethyloctane
CID 126748355
(3S)-3-methylhex-5-enenitrile
CID 139905657

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trimethyloctanenitrile?
The IUPAC name of 3,6,7-trimethyloctanenitrile (CID 58029314) is 3,6,7-trimethyloctanenitrile.
What is the SMILES notation for 3,6,7-trimethyloctanenitrile?
The canonical SMILES for 3,6,7-trimethyloctanenitrile is CC(CC#N)CCC(C)C(C)C.
What is the InChIKey of 3,6,7-trimethyloctanenitrile?
The InChIKey is XOPLBXMGZYDABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-9(2)11(4)6-5-10(3)7-8-12/h9-11H,5-7H2,1-4H3.
What are the key properties of 3,6,7-trimethyloctanenitrile?
3,6,7-trimethyloctanenitrile has a molecular weight of 167.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethyloctanenitrile is sourced from PubChem (CID 58029314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).