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149890-38-0 molecular structure
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4-cyanophenyl 4-ethylcyclohexane-1-carboxylate

ChemBase ID: 796643
Molecular Formular: C16H19NO2
Molecular Mass: 257.32756
Monoisotopic Mass: 257.14157885
SMILES and InChIs

SMILES:
C1(CCC(CC1)CC)C(=O)Oc1ccc(cc1)C#N
Canonical SMILES:
CCC1CCC(CC1)C(=O)Oc1ccc(cc1)C#N
InChI:
InChI=1S/C16H19NO2/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3
InChIKey:
NTTNYGMLOVNUEY-UHFFFAOYSA-N

Cite this record

CBID:796643 http://www.chembase.cn/molecule-796643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyanophenyl 4-ethylcyclohexane-1-carboxylate
IUPAC Traditional name
4-cyanophenyl 4-ethylcyclohexane-1-carboxylate
Synonyms
trans-4-Cyanophenyl 4-ethylcyclohexanecarboxylate
CAS Number
149890-38-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3739 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.281693  LogD (pH = 7.4) 4.281693 
Log P 4.281693  Molar Refractivity 73.2638 cm3
Polarizability 28.744522 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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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