4,4,6-trimethylhept-6-enenitrile

C10H17N — CID 163774167

IUPAC4,4,6-trimethylhept-6-enenitrile
SMILESC=C(C)CC(C)(C)CCC#N
InChIInChI=1S/C10H17N/c1-9(2)8-10(3,4)6-5-7-11/h1,5-6,8H2,2-4H3
InChIKeyMIZASJHAUWNJOU-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.28
Rot. Bonds4

About 4,4,6-trimethylhept-6-enenitrile

4,4,6-trimethylhept-6-enenitrile (PubChem CID 163774167) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 4,4,6-trimethylhept-6-enenitrile.

Molecular Properties

Compound Name4,4,6-trimethylhept-6-enenitrile
PubChem CID163774167
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name4,4,6-trimethylhept-6-enenitrile
SMILESC=C(C)CC(C)(C)CCC#N
InChIInChI=1S/C10H17N/c1-9(2)8-10(3,4)6-5-7-11/h1,5-6,8H2,2-4H3
InChIKeyMIZASJHAUWNJOU-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
2-hydroxy-2-methylpentanedinitrile
CID 23346026
N,3,3,5-tetramethylhex-5-en-1-amine
CID 81023086
2,2-dimethylpentanedinitrile
CID 19809777
4,4-dimethylpentanenitrile
CID 12656145
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
5,5-dimethyl-7-phenyloct-7-enenitrile
CID 175496136
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile
CID 107851048
2,4,4,6,6,8,8-heptamethylundec-1-ene
CID 140893403
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500

Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethylhept-6-enenitrile?
The IUPAC name of 4,4,6-trimethylhept-6-enenitrile (CID 163774167) is 4,4,6-trimethylhept-6-enenitrile.
What is the SMILES notation for 4,4,6-trimethylhept-6-enenitrile?
The canonical SMILES for 4,4,6-trimethylhept-6-enenitrile is C=C(C)CC(C)(C)CCC#N.
What is the InChIKey of 4,4,6-trimethylhept-6-enenitrile?
The InChIKey is MIZASJHAUWNJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-9(2)8-10(3,4)6-5-7-11/h1,5-6,8H2,2-4H3.
What are the key properties of 4,4,6-trimethylhept-6-enenitrile?
4,4,6-trimethylhept-6-enenitrile has a molecular weight of 151.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethylhept-6-enenitrile is sourced from PubChem (CID 163774167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).