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834900-21-9 | 7-Octenoic acid, 4,4-dimethyl-3-oxo-, 1-methylethyl ester
CAS No: 834900-21-9 Catalog No: AG004VI1 MDL No:
Product Description
Catalog Number:
AG004VI1
Chemical Name:
7-Octenoic acid, 4,4-dimethyl-3-oxo-, 1-methylethyl ester
CAS Number:
834900-21-9
Molecular Formula:
C13H22O3
Molecular Weight:
226.3120
IUPAC Name:
propan-2-yl 4,4-dimethyl-3-oxooct-7-enoate
InChI:
InChI=1S/C13H22O3/c1-6-7-8-13(4,5)11(14)9-12(15)16-10(2)3/h6,10H,1,7-9H2,2-5H3
InChI Key:
SARVMSBYQFEKPZ-UHFFFAOYSA-N
SMILES:
C=CCCC(C(=O)CC(=O)OC(C)C)(C)C
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.157g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.316g/mol
Monoisotopic Mass:
226.157g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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