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1185235-72-6 molecular structure
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(2E,4E)-3-methyl-5-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]penta-2,4-dienenitrile

ChemBase ID: 174407
Molecular Formular: C15H21N
Molecular Mass: 215.33394
Monoisotopic Mass: 215.16739968
SMILES and InChIs

SMILES:
C1CCC(=C(C1(C)C)/C=C/C(=C/C#N)/C)C
Canonical SMILES:
N#C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C
InChI:
InChI=1S/C15H21N/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10H2,1-4H3/b8-7+,12-9+
InChIKey:
YOYODHNOTKUUDY-ANKZSMJWSA-N

Cite this record

CBID:174407 http://www.chembase.cn/molecule-174407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E)-3-methyl-5-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]penta-2,4-dienenitrile
IUPAC Traditional name
(2E,4E)-3-methyl-5-[2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-en-1-yl]penta-2,4-dienenitrile
Synonyms
3-Methyl-5-[(2,6,6-trimethylcyclohex-3,3,7,7,7-d5)-1-enyl]penta-2,4-dienenitrile
3-Methyl-5-[2,6,6-trimethyl-1-(cyclohexen-d5)-1-yl]-penta-2,4-dienenitrile
CAS Number
1185235-72-6
PubChem SID
164230317
PubChem CID
45039923

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M330967 external link Add to cart
PubChem 45039923 external link
Data Source Data ID Price
TRC
M330967 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9411907  LogD (pH = 7.4) 3.9411907 
Log P 3.9411907  Molar Refractivity 71.8509 cm3
Polarizability 26.800743 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Pale Yellow Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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