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MFCD00671840 molecular structure
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5-methylhex-5-enenitrile

ChemBase ID: 73676
Molecular Formular: C7H11N
Molecular Mass: 109.16894
Monoisotopic Mass: 109.08914936
SMILES and InChIs

SMILES:
N#CCCCC(=C)C
Canonical SMILES:
N#CCCCC(=C)C
InChI:
InChI=1S/C7H11N/c1-7(2)5-3-4-6-8/h1,3-5H2,2H3
InChIKey:
NETAIQQWYLQFTM-UHFFFAOYSA-N

Cite this record

CBID:73676 http://www.chembase.cn/molecule-73676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylhex-5-enenitrile
IUPAC Traditional name
5-methylhex-5-enenitrile
Synonyms
5-Methylhex-5-enenitrile 97%
MDL Number
MFCD00671840
PubChem SID
162038595
PubChem CID
3016530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3016530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8082182  LogD (pH = 7.4) 1.8082182 
Log P 1.8082182  Molar Refractivity 34.379 cm3
Polarizability 13.235207 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic/Flammable expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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