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139597-12-9 | 1,3-Cycloheptadiene, 5-methoxy-7-methyl-, cis- (9CI)
CAS No: 139597-12-9 Catalog No: AG001BD7 MDL No:
Product Description
Catalog Number:
AG001BD7
Chemical Name:
1,3-Cycloheptadiene, 5-methoxy-7-methyl-, cis- (9CI)
CAS Number:
139597-12-9
Molecular Formula:
C9H14O
Molecular Weight:
138.2069
IUPAC Name:
(5S,7R)-5-methoxy-7-methylcyclohepta-1,3-diene
InChI:
InChI=1S/C9H14O/c1-8-5-3-4-6-9(7-8)10-2/h3-6,8-9H,7H2,1-2H3/t8-,9+/m0/s1
InChI Key:
ZOTWQOIRDHQEBT-DTWKUNHWSA-N
SMILES:
CO[C@@H]1C=CC=C[C@@H](C1)C
Properties
Complexity:
147
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
138.104g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
138.21g/mol
Monoisotopic Mass:
138.104g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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