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865535-28-0 | 2-Heptenoic acid, 4,4-dimethyl-5-oxo-, methyl ester, (2E)-
CAS No: 865535-28-0 Catalog No: AG004LV6 MDL No:
Product Description
Catalog Number:
AG004LV6
Chemical Name:
2-Heptenoic acid, 4,4-dimethyl-5-oxo-, methyl ester, (2E)-
CAS Number:
865535-28-0
Molecular Formula:
C10H16O3
Molecular Weight:
184.2322
IUPAC Name:
methyl 4,4-dimethyl-5-oxohept-2-enoate
InChI:
InChI=1S/C10H16O3/c1-5-8(11)10(2,3)7-6-9(12)13-4/h6-7H,5H2,1-4H3
InChI Key:
RMSDQRJXPLMFHM-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/C(C(=O)CC)(C)C
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.11g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.235g/mol
Monoisotopic Mass:
184.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.6
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