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127179-45-7 | Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, (1S,2S,3R,4R)-
CAS No: 127179-45-7 Catalog No: AG000WR4 MDL No:
Product Description
Catalog Number:
AG000WR4
Chemical Name:
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, (1S,2S,3R,4R)-
CAS Number:
127179-45-7
Molecular Formula:
C9H12O2
Molecular Weight:
152.1904
IUPAC Name:
(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
InChI:
InChI=1S/C9H12O2/c1-5-6-2-3-7(4-6)8(5)9(10)11/h2-3,5-8H,4H2,1H3,(H,10,11)/t5-,6+,7-,8+/m1/s1
InChI Key:
SSVKYZDOIWXDIO-CWKFCGSDSA-N
SMILES:
OC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C)C2
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
152.084g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
152.193g/mol
Monoisotopic Mass:
152.084g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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