2,4,7,9-TETRAMETHYL-5-DECYNE-4,7-DIOL

General Information

Mainterm2,4,7,9-TETRAMETHYL-5-DECYNE-4,7-DIOL
CAS Reg.No.(or other ID)126-86-3
Regnum 175.300

From www.fda.gov

Computed Descriptors

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2D Structure
CID31362
IUPAC Name2,4,7,9-tetramethyldec-5-yne-4,7-diol
InChIInChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3
InChI KeyLXOFYPKXCSULTL-UHFFFAOYSA-N
Canonical SMILESCC(C)CC(C)(C#CC(C)(CC(C)C)O)O
Molecular FormulaC14H26O2
Wikipediatetramethyl decynediol

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight226.36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Complexity256.0
CACTVS Substructure Key Fingerprint A A A D c e B w M 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 A A A A A A A A A A G g A A C A A A D U S A g A A C A A A A A g B A E 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 A A A A A M 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 Area40.5
Monoisotopic Mass226.193
Exact Mass226.193
XLogP3None
XLogP3-AA2.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count16
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree NodesAlpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
Direct ParentYnones
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsYnone - Tertiary alcohol - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).

From ClassyFire