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133352-30-4 | 4-Oxepanol, 3-(bromomethyl)-5-chloro-7-(1-chloro-3-hexen-5-ynyl)-2-ethyl- (9CI)
CAS No: 133352-30-4 Catalog No: AG0014QO MDL No:
Product Description
Catalog Number:
AG0014QO
Chemical Name:
4-Oxepanol, 3-(bromomethyl)-5-chloro-7-(1-chloro-3-hexen-5-ynyl)-2-ethyl- (9CI)
CAS Number:
133352-30-4
Molecular Formula:
C15H21BrCl2O2
Molecular Weight:
384.1360
IUPAC Name:
3-(bromomethyl)-5-chloro-7-(1-chlorohex-3-en-5-ynyl)-2-ethyloxepan-4-ol
InChI:
InChI=1S/C15H21BrCl2O2/c1-3-5-6-7-11(17)14-8-12(18)15(19)10(9-16)13(4-2)20-14/h1,5-6,10-15,19H,4,7-9H2,2H3
InChI Key:
MFEVKEHDTZDLJG-UHFFFAOYSA-N
SMILES:
C#CC=CCC(C1CC(Cl)C(C(C(O1)CC)CBr)O)Cl
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.01g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
384.135g/mol
Monoisotopic Mass:
382.01g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
1
XLogP3:
4.2
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