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126893-53-6 | 1,3,5-Cycloheptatriene, 7-butyl-3-methoxy-
CAS No: 126893-53-6 Catalog No: AG000TG8 MDL No:
Product Description
Catalog Number:
AG000TG8
Chemical Name:
1,3,5-Cycloheptatriene, 7-butyl-3-methoxy-
CAS Number:
126893-53-6
Molecular Formula:
C12H18O
Molecular Weight:
178.2707
IUPAC Name:
7-butyl-3-methoxycyclohepta-1,3,5-triene
InChI:
InChI=1S/C12H18O/c1-3-4-6-11-7-5-8-12(13-2)10-9-11/h5,7-11H,3-4,6H2,1-2H3
InChI Key:
GBACBOFMYNXCGA-UHFFFAOYSA-N
SMILES:
CCCCC1C=CC=C(C=C1)OC
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.136g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.275g/mol
Monoisotopic Mass:
178.136g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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