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87953-12-6 | 4-Pentenoic acid, 5,5-dichloro-2-(1-methylpropyl)-
CAS No: 87953-12-6 Catalog No: AG004EEZ MDL No:
Product Description
Catalog Number:
AG004EEZ
Chemical Name:
4-Pentenoic acid, 5,5-dichloro-2-(1-methylpropyl)-
CAS Number:
87953-12-6
Molecular Formula:
C9H14Cl2O2
Molecular Weight:
225.1123
IUPAC Name:
2-butan-2-yl-5,5-dichloropent-4-enoic acid
InChI:
InChI=1S/C9H14Cl2O2/c1-3-6(2)7(9(12)13)4-5-8(10)11/h5-7H,3-4H2,1-2H3,(H,12,13)
InChI Key:
SHVYJSVETRCCJB-UHFFFAOYSA-N
SMILES:
CCC(C(C(=O)O)CC=C(Cl)Cl)C
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.037g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
225.109g/mol
Monoisotopic Mass:
224.037g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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