1-ETHYNYLCYCLOHEXANOL

General Information

Mainterm	1-ETHYNYLCYCLOHEXANOL
CAS Reg.No.(or other ID)	78-27-3
Regnum	176.170

From www.fda.gov

Computed Descriptors

2D Structure
CID	6525
IUPAC Name	1-ethynylcyclohexan-1-ol
InChI	InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
InChI Key	QYLFHLNFIHBCPR-UHFFFAOYSA-N
Canonical SMILES	C#CC1(CCCCC1)O
Molecular Formula	C8H12O
Wikipedia	1-ethynylcyclohexanol

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	124.183
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	134.0
CACTVS Substructure Key Fingerprint	A A A D c c B w I 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 w A A A A A A A A A A A A A A A A G g A A C A A A D E S A g A A A A A A A A g B A G A A A A A g A A A A A A A A A A A A A A A A A A A I A A A A A Q A A E A A A A A A G A w A A O 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 Area	20.2
Monoisotopic Mass	124.089
Exact Mass	124.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Secondary alcohols
Direct Parent	Cyclohexanols
Alternative Parents	Acetylides Hydrocarbon derivatives Cyclic alcohols and derivatives Ynones Tertiary alcohols
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexanol - Ynone - Tertiary alcohol - Cyclic alcohol - Acetylide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.

From ClassyFire