-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
4.138907
|
H Acceptors
|
4
|
H Donor
|
1
|
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
|
7
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent