Free Chemical Databases
-
[Synonyms]
NSC86595
22509-75-7
[Structure]
[ Properties Computed from Structure]
Molecular Weight 174.23896 [g/mol] Molecular Formula C12H14O XLogP 3.7 H-Bond Donor 0 H-Bond Acceptor 1 Rotatable Bond Count 2 Exact Mass 174.104465 MonoIsotopic Mass 174.104465 Topological Polar Surface Area 9.2 Heavy Atom Count 13 Formal Charge 0 Complexity 198 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 1-but-2-ynoxy-3,5-dimethylbenzene
Canonical SMILES: CC#CCOC1=CC(=CC(=C1)C)C
InChI: InChI=1/C12H14O/c1-4-5-6-13-12-8-10(2)7-11(3)9-12/h7-9H,6H2,1-3H3
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