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77349-35-0 | Bicyclo[2.2.2]octane-1-carboxylic acid, 4-heptyl-
CAS No: 77349-35-0 Catalog No: AG005BUR MDL No:
Product Description
Catalog Number:
AG005BUR
Chemical Name:
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-heptyl-
CAS Number:
77349-35-0
Molecular Formula:
C16H28O2
Molecular Weight:
252.3923
IUPAC Name:
4-heptylbicyclo[2.2.2]octane-1-carboxylic acid
InChI:
InChI=1S/C16H28O2/c1-2-3-4-5-6-7-15-8-11-16(12-9-15,13-10-15)14(17)18/h2-13H2,1H3,(H,17,18)
InChI Key:
YSBANPXJUILEJN-UHFFFAOYSA-N
SMILES:
CCCCCCCC12CCC(CC1)(CC2)C(=O)O
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.209g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
252.398g/mol
Monoisotopic Mass:
252.209g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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