5,5-dimethyl-7-phenyloct-7-enenitrile

C16H21N — CID 175496136

IUPAC5,5-dimethyl-7-phenyloct-7-enenitrile
SMILESC=C(CC(C)(C)CCCC#N)c1ccccc1
InChIInChI=1S/C16H21N/c1-14(15-9-5-4-6-10-15)13-16(2,3)11-7-8-12-17/h4-6,9-10H,1,7-8,11,13H2,2-3H3
InChIKeyFSEXOSWYLDYKIN-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.81
Rot. Bonds6

About 5,5-dimethyl-7-phenyloct-7-enenitrile

5,5-dimethyl-7-phenyloct-7-enenitrile (PubChem CID 175496136) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 5,5-dimethyl-7-phenyloct-7-enenitrile.

Molecular Properties

Compound Name5,5-dimethyl-7-phenyloct-7-enenitrile
PubChem CID175496136
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name5,5-dimethyl-7-phenyloct-7-enenitrile
SMILESC=C(CC(C)(C)CCCC#N)c1ccccc1
InChIInChI=1S/C16H21N/c1-14(15-9-5-4-6-10-15)13-16(2,3)11-7-8-12-17/h4-6,9-10H,1,7-8,11,13H2,2-3H3
InChIKeyFSEXOSWYLDYKIN-UHFFFAOYSA-N
XLogP4.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-deuterio-3-phenylbut-3-enenitrile
CID 44613726
2,4-dimethyl-4-phenyloctanedinitrile
CID 21433063
2-tert-butyl-3-phenylbut-2-enedinitrile
CID 71319923
4,4,6-trimethylhept-6-enenitrile
CID 163774167
1,1'-biphenyl;pentanenitrile
CID 161141924
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
7,7-dimethyloct-1-en-5-yn-2-ylbenzene
CID 10680066
1-(2,2-dimethyl-4-phenylpent-4-enyl)-3-phenylurea
CID 146169849
pentanenitrile;toluene
CID 158377987
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
but-1-en-2-ylbenzene;prop-2-enenitrile
CID 160693211
5-hydroxy-5-methylhexanenitrile
CID 19885706

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-7-phenyloct-7-enenitrile?
The IUPAC name of 5,5-dimethyl-7-phenyloct-7-enenitrile (CID 175496136) is 5,5-dimethyl-7-phenyloct-7-enenitrile.
What is the SMILES notation for 5,5-dimethyl-7-phenyloct-7-enenitrile?
The canonical SMILES for 5,5-dimethyl-7-phenyloct-7-enenitrile is C=C(CC(C)(C)CCCC#N)c1ccccc1.
What is the InChIKey of 5,5-dimethyl-7-phenyloct-7-enenitrile?
The InChIKey is FSEXOSWYLDYKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-14(15-9-5-4-6-10-15)13-16(2,3)11-7-8-12-17/h4-6,9-10H,1,7-8,11,13H2,2-3H3.
What are the key properties of 5,5-dimethyl-7-phenyloct-7-enenitrile?
5,5-dimethyl-7-phenyloct-7-enenitrile has a molecular weight of 227.35 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-7-phenyloct-7-enenitrile is sourced from PubChem (CID 175496136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).