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167858-58-4 molecular structure
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1-ethynyl-4-(4-propylcyclohexyl)benzene

ChemBase ID: 801084
Molecular Formular: C17H22
Molecular Mass: 226.35658
Monoisotopic Mass: 226.1721507
SMILES and InChIs

SMILES:
c1(ccc(cc1)C1CCC(CC1)CCC)C#C
Canonical SMILES:
CCCC1CCC(CC1)c1ccc(cc1)C#C
InChI:
InChI=1S/C17H22/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h2,6-7,10-11,15,17H,3,5,8-9,12-13H2,1H3
InChIKey:
HLUVLSYQSNGSKG-UHFFFAOYSA-N

Cite this record

CBID:801084 http://www.chembase.cn/molecule-801084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethynyl-4-(4-propylcyclohexyl)benzene
IUPAC Traditional name
1-ethynyl-4-(4-propylcyclohexyl)benzene
Synonyms
1-Ethynyl-4-(4-propyl-cyclohexyl)-benzene
CAS Number
167858-58-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17360 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17360 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.415227  LogD (pH = 7.4) 5.415227 
Log P 5.415227  Molar Refractivity 71.1725 cm3
Polarizability 28.75797 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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