2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one

C19H28OSi — CID 86234069

IUPAC2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one
SMILESCC[Si](C#CC(C)(C)C(=O)c1ccc(C)cc1)(CC)CC
InChIInChI=1S/C19H28OSi/c1-7-21(8-2,9-3)15-14-19(5,6)18(20)17-12-10-16(4)11-13-17/h10-13H,7-9H2,1-6H3
InChIKeySCOXHGBLAXKQDL-UHFFFAOYSA-N
MW300.52 g/mol
LogP5.26
Rot. Bonds5

About 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one

2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one (PubChem CID 86234069) has the molecular formula C19H28OSi and a molecular weight of 300.52 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one
PubChem CID86234069
Molecular FormulaC19H28OSi
Molecular Weight300.52 g/mol
Exact Mass300.19
IUPAC Name2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one
SMILESCC[Si](C#CC(C)(C)C(=O)c1ccc(C)cc1)(CC)CC
InChIInChI=1S/C19H28OSi/c1-7-21(8-2,9-3)15-14-19(5,6)18(20)17-12-10-16(4)11-13-17/h10-13H,7-9H2,1-6H3
InChIKeySCOXHGBLAXKQDL-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-4-(4-methylphenyl)-1-phenylbut-3-yn-1-one
CID 101226784
methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
CID 66875322
2-hydroxy-2-methyl-1-[4-[(4-methylphenyl)methyl]phenyl]propan-1-one
CID 164767991
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione
CID 15905281
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
6-[tert-butyl(dimethyl)silyl]-1-(4-methylphenyl)hex-5-yn-1-one
CID 177480493
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one (CID 86234069) is 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one is CC[Si](C#CC(C)(C)C(=O)c1ccc(C)cc1)(CC)CC.
What is the InChIKey of 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one?
The InChIKey is SCOXHGBLAXKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OSi/c1-7-21(8-2,9-3)15-14-19(5,6)18(20)17-12-10-16(4)11-13-17/h10-13H,7-9H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one?
2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one has a molecular weight of 300.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methylphenyl)-4-triethylsilylbut-3-yn-1-one is sourced from PubChem (CID 86234069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).