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Compound Summary (CID 640514)

Depositor-Supplied Synonyms: (Total: 3)
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1-(6-tert-butyl-2,3-dihydro-1H-inden-4-yl)ethanone
ethanone, 1-[6-(1,1-dimethylethyl)-2,3-dihydro-1H-inden-4-yl]-
InChI=1/C15H20O/c1-10(16)14-9-12(15(2,3)4)8-11-6-5-7-13(11)14/h8-9H,5-7H2,1-4H


Properties Computed from Structure:
Molecular Weight216.3187 [g/mol]
Molecular FormulaC15H20O
XLogP3-AA4.1
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count2
Tautomer Count2
Exact Mass216.151415
MonoIsotopic Mass216.151415
Topological Polar Surface Area17.1
Heavy Atom Count16
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 1-(6-tert-butyl-2,3-dihydro-1H-inden-4-yl)ethanone
Canonical SMILES: CC(=O)C1=CC(=CC2=C1CCC2)C(C)(C)C
InChI: InChI=1S/C15H20O/c1-10(16)14-9-12(15(2,3)4)8-11-6-5-7-13(11)14/h8-9H,
5-7H2,1-4H3
InChIKey: NHQNMVIVLUIPFS-UHFFFAOYSA-N


Compound Information:
CID 640514   
Create Date: 2006-01-25


Similar Compounds: 584 Links
Similar Conformers: 641 Links    View Conformers


Substance Information:
Substances: 3 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 8705597 - External ID: 640514

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 592748 - External ID: 10023078

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43762554 - External ID: 555863
     

2D

3D
Compound ID640514
Molecular Weight216.3187 [g/mol]
Molecular FormulaC15H20O
XLogP3-AA4.1
H-Bond Donor0
H-Bond Acceptor1


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