1-ETHYNYLCYCLOHEXENE

General Information

Mainterm1-ETHYNYLCYCLOHEXENE
CAS Reg.No.(or other ID)931-49-7
Regnum 175.320

From www.fda.gov

Computed Descriptors

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2D Structure
CID79128
IUPAC Name1-ethynylcyclohexene
InChIInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,6H,3-5,7H2
InChI KeyDKFHWNGVMWFBJE-UHFFFAOYSA-N
Canonical SMILESC#CC1=CCCCC1
Molecular FormulaC8H10
Wikipedia1-ethynylcyclohexene

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight106.168
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Complexity143.0
CACTVS Substructure Key Fingerprint A A A D c c B w A A A A A A A A A A A A A A A A A A A A A A A A A A A g A A A A A A A A A A A A A A A A G A A A A A A A D A C A A A A A A A A A A A D A G i B C A A g A A A A g A A A A C A A A A A g A A A I A A Q A A A A A A g A A I A A M A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area0.0
Monoisotopic Mass106.078
Exact Mass106.078
XLogP3None
XLogP3-AA2.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassHydrocarbons
ClassUnsaturated hydrocarbons
SubclassBranched unsaturated hydrocarbons
Intermediate Tree NodesNot available
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsBranched unsaturated hydrocarbon - Enyne - Acetylide - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Olefin - Acetylene - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

From ClassyFire