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100311-32-8 | Cyclohexanemethanol, α-ethynyl-, 1-benzoate
CAS No: 100311-32-8 Catalog No: AG0001LU MDL No:
Product Description
Catalog Number:
AG0001LU
Chemical Name:
Cyclohexanemethanol, α-ethynyl-, 1-benzoate
CAS Number:
100311-32-8
Molecular Formula:
C16H18O2
Molecular Weight:
242.3129
IUPAC Name:
1-cyclohexylprop-2-ynyl benzoate
InChI:
InChI=1S/C16H18O2/c1-2-15(13-9-5-3-6-10-13)18-16(17)14-11-7-4-8-12-14/h1,4,7-8,11-13,15H,3,5-6,9-10H2
InChI Key:
GYYQUBPJPUOQKZ-UHFFFAOYSA-N
SMILES:
C#CC(C1CCCCC1)OC(=O)c1ccccc1
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.131g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.318g/mol
Monoisotopic Mass:
242.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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