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113476-33-8 | 2-Pentalenecarboxylic acid, 1,3a,4,5,6,6a-hexahydro-
CAS No: 113476-33-8 Catalog No: AG0008PQ MDL No:
Product Description
Catalog Number:
AG0008PQ
Chemical Name:
2-Pentalenecarboxylic acid, 1,3a,4,5,6,6a-hexahydro-
CAS Number:
113476-33-8
Molecular Formula:
C9H12O2
Molecular Weight:
152.1904
IUPAC Name:
1,3a,4,5,6,6a-hexahydropentalene-2-carboxylic acid
InChI:
InChI=1S/C9H12O2/c10-9(11)8-4-6-2-1-3-7(6)5-8/h4,6-7H,1-3,5H2,(H,10,11)
InChI Key:
VTIATTGHJMIKFB-UHFFFAOYSA-N
SMILES:
OC(=O)C1=CC2C(C1)CCC2
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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