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Home > Other Heterocycles > 85392-36-5
85392-36-5 | Butanal,2-(bicyclo[2.2.1]hept-2-ylmethylene)-
CAS No: 85392-36-5 Catalog No: AG004TMB MDL No:
Product Description
Catalog Number:
AG004TMB
Chemical Name:
Butanal,2-(bicyclo[2.2.1]hept-2-ylmethylene)-
CAS Number:
85392-36-5
Molecular Formula:
C12H18O
Molecular Weight:
178.2707
IUPAC Name:
(2E)-2-(2-bicyclo[2.2.1]heptanylmethylidene)butanal
InChI:
InChI=1S/C12H18O/c1-2-9(8-13)5-12-7-10-3-4-11(12)6-10/h5,8,10-12H,2-4,6-7H2,1H3/b9-5+
InChI Key:
PVGOZETXXKMBJK-WEVVVXLNSA-N
SMILES:
CCC(=CC1CC2CC1CC2)C=O
EC Number:
286-895-0
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
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:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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