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111031-61-9 molecular structure
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2-[(1E)-1-({[(2Z)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-3-hydroxy-5-(prop-2-en-1-yl)cyclohex-2-en-1-one

ChemBase ID: 166246
Molecular Formular: C15H20ClNO3
Molecular Mass: 297.7772
Monoisotopic Mass: 297.11317119
SMILES and InChIs

SMILES:
C1C(CC(=O)C(=C1O)/C(=N/OC/C=C\Cl)/CC)CC=C
Canonical SMILES:
Cl/C=C\CO/N=C(/C1=C(O)CC(CC1=O)CC=C)\CC
InChI:
InChI=1S/C15H20ClNO3/c1-3-6-11-9-13(18)15(14(19)10-11)12(4-2)17-20-8-5-7-16/h3,5,7,11,18H,1,4,6,8-10H2,2H3/b7-5-,17-12+
InChIKey:
ZUXQXCGGQACYLR-YQEFMUHYSA-N

Cite this record

CBID:166246 http://www.chembase.cn/molecule-166246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1E)-1-({[(2Z)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-3-hydroxy-5-(prop-2-en-1-yl)cyclohex-2-en-1-one
IUPAC Traditional name
2-[(1E)-1-({[(2Z)-3-chloroprop-2-en-1-yl]oxy}imino)propyl]-3-hydroxy-5-(prop-2-en-1-yl)cyclohex-2-en-1-one
Synonyms
2-[1-[[[(2Z)-3-Chloro-2-propen-1-yl]oxy]imino]propyl]-3-hydroxy-5-(2-propen-1-yl)-2-cyclohexen-1-one
5-Allyl-2-{1-[(Z)-3-chloroallyloxyimino]propyl}-3-hydroxycyclohex-2-enone
(Z)-Des(ethylthio)-5-(2-propenyl) Clethodim
CAS Number
111031-61-9
PubChem SID
162260379
PubChem CID
71315644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D289790 external link Add to cart
PubChem 71315644 external link
Data Source Data ID Price
TRC
D289790 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.138907  H Acceptors
H Donor LogD (pH = 5.5) 2.200603 
LogD (pH = 7.4) 0.505784  Log P 3.5847242 
Molar Refractivity 81.7023 cm3 Polarizability 30.86258 Å3
Polar Surface Area 58.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D289790 external link
Clethodim (C573250) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Falb, L., et al.: J. Agric. Food Chem., 38, 875 (1990)
  • • Cantor, K., et al.: Epidemiology, 9, 21 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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