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112611-10-6 | Bicyclo[4.1.0]heptane-3,4-diol, 3-ethyl-4,7,7-trimethyl-
CAS No: 112611-10-6 Catalog No: AG0079IR MDL No:
Product Description
Catalog Number:
AG0079IR
Chemical Name:
Bicyclo[4.1.0]heptane-3,4-diol, 3-ethyl-4,7,7-trimethyl-
CAS Number:
112611-10-6
Molecular Formula:
C12H22O2
Molecular Weight:
198.3019
IUPAC Name:
3-ethyl-4,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
InChI:
InChI=1S/C12H22O2/c1-5-12(14)7-9-8(10(9,2)3)6-11(12,4)13/h8-9,13-14H,5-7H2,1-4H3
InChI Key:
IGZKZVONBGXSIK-UHFFFAOYSA-N
SMILES:
CCC1(O)CC2C(CC1(C)O)C2(C)C
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.162g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
198.306g/mol
Monoisotopic Mass:
198.162g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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