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113542-31-7 | 6-Heptenoic acid, 4-formyl-5-methyl-, methyl ester
CAS No: 113542-31-7 Catalog No: AG0008XL MDL No:
Product Description
Catalog Number:
AG0008XL
Chemical Name:
6-Heptenoic acid, 4-formyl-5-methyl-, methyl ester
CAS Number:
113542-31-7
Molecular Formula:
C10H16O3
Molecular Weight:
184.2322
IUPAC Name:
methyl 4-formyl-5-methylhept-6-enoate
InChI:
InChI=1S/C10H16O3/c1-4-8(2)9(7-11)5-6-10(12)13-3/h4,7-9H,1,5-6H2,2-3H3
InChI Key:
WYKUMHMYAREHRM-UHFFFAOYSA-N
SMILES:
O=CC(C(C=C)C)CCC(=O)OC
Properties
Complexity:
187
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:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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