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13746-43-5 | 3-Cyclohexene-1-carboxylic acid, 2,2,4-trimethyl-
CAS No: 13746-43-5 Catalog No: AG0013B1 MDL No:
Product Description
Catalog Number:
AG0013B1
Chemical Name:
3-Cyclohexene-1-carboxylic acid, 2,2,4-trimethyl-
CAS Number:
13746-43-5
Molecular Formula:
C10H16O2
Molecular Weight:
168.2328
IUPAC Name:
2,2,4-trimethylcyclohex-3-ene-1-carboxylic acid
InChI:
InChI=1S/C10H16O2/c1-7-4-5-8(9(11)12)10(2,3)6-7/h6,8H,4-5H2,1-3H3,(H,11,12)
InChI Key:
LMQGITVNFNTYPJ-UHFFFAOYSA-N
SMILES:
OC(=O)C1CCC(=CC1(C)C)C
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.115g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
168.236g/mol
Monoisotopic Mass:
168.115g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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