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849118-41-8 | Butanoic acid, (2E,6S)-2-methyl-6-(4-methylphenyl)-2-heptenyl ester
CAS No: 849118-41-8 Catalog No: AG004PQC MDL No:
Product Description
Catalog Number:
AG004PQC
Chemical Name:
Butanoic acid, (2E,6S)-2-methyl-6-(4-methylphenyl)-2-heptenyl ester
CAS Number:
849118-41-8
Molecular Formula:
C19H28O2
Molecular Weight:
288.4244
IUPAC Name:
[(6S)-2-methyl-6-(4-methylphenyl)hept-2-enyl] butanoate
InChI:
InChI=1S/C19H28O2/c1-5-7-19(20)21-14-16(3)8-6-9-17(4)18-12-10-15(2)11-13-18/h8,10-13,17H,5-7,9,14H2,1-4H3/t17-/m0/s1
InChI Key:
PPVOLQCPZBGHKH-KRWDZBQOSA-N
SMILES:
CCCC(=O)OC/C(=C/CC[C@@H](c1ccc(cc1)C)C)/C
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
288.209g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.431g/mol
Monoisotopic Mass:
288.209g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.5
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