trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one

C23H42OSi — CID 101392984

IUPACtrans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one
SMILESCC[Si](C#C[C@@]1(CC(C)(C)C)CC[C@H](CC(C)(C)C)C1=O)(CC)CC
InChIInChI=1S/C23H42OSi/c1-10-25(11-2,12-3)16-15-23(18-22(7,8)9)14-13-19(20(23)24)17-21(4,5)6/h19H,10-14,17-18H2,1-9H3/t19-,23-/m1/s1
InChIKeyAKDMRATUZAJSGB-AUSIDOKSSA-N
MW362.67 g/mol
LogP6.88
Rot. Bonds5

About trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one

trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one (PubChem CID 101392984) has the molecular formula C23H42OSi and a molecular weight of 362.67 g/mol. Its IUPAC name is trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one
PubChem CID101392984
Molecular FormulaC23H42OSi
Molecular Weight362.67 g/mol
Exact Mass362.30
IUPAC Nametrans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one
SMILESCC[Si](C#C[C@@]1(CC(C)(C)C)CC[C@H](CC(C)(C)C)C1=O)(CC)CC
InChIInChI=1S/C23H42OSi/c1-10-25(11-2,12-3)16-15-23(18-22(7,8)9)14-13-19(20(23)24)17-21(4,5)6/h19H,10-14,17-18H2,1-9H3/t19-,23-/m1/s1
InChIKeyAKDMRATUZAJSGB-AUSIDOKSSA-N
XLogP6.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.67
LogP ≤ 56.88
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'}

Analyze trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one with MolForge

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Related Compounds

(3R)-3-(2-methylpropyl)-3-(2-trimethylsilylethynyl)cyclohexan-1-one
CID 52921058
4-Methyl-1-trimethylsilyldec-1-yn-3-one
CID 101512279
(3S)-3-methyl-1-tri(propan-2-yl)silyldec-1-yn-5-one
CID 135000549
(3S)-3-methyl-3-(5-trimethylsilylpent-4-ynyl)cyclopentan-1-one
CID 162401892
2-(3-Trimethylsilylprop-2-ynyl)cyclopentan-1-one
CID 11159881
2,5-Bis(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
CID 11347277
5,5-Bis(2-triethylsilylethynyl)undecan-6-one
CID 86233962
1-Cyclopentyl-5-trimethylsilanyl-pent-4-yn-1-one
CID 21938587
5,5,9-Trimethyl-1-trimethylsilyldecan-2-one
CID 56989741
(1S,7aR)-7a-methyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 89959841
(1S,3aR)-1,7a-dimethyl-1-(4-trimethylsilylbuta-1,3-diynyl)-2,3,3a,5,6,7-hexahydroinden-4-one
CID 142600854
2,3-Dimethyl-2-(2-trimethylsilylethynyl)cyclopentan-1-one
CID 172552167

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one?
The IUPAC name of trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one (CID 101392984) is trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one?
The canonical SMILES for trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one is CC[Si](C#C[C@@]1(CC(C)(C)C)CC[C@H](CC(C)(C)C)C1=O)(CC)CC.
What is the InChIKey of trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one?
The InChIKey is AKDMRATUZAJSGB-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H42OSi/c1-10-25(11-2,12-3)16-15-23(18-22(7,8)9)14-13-19(20(23)24)17-21(4,5)6/h19H,10-14,17-18H2,1-9H3/t19-,23-/m1/s1.
What are the key properties of trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one?
trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one has a molecular weight of 362.67 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2,5-bis(2,2-dimethylpropyl)-2-(2-triethylsilylethynyl)cyclopentan-1-one is sourced from PubChem (CID 101392984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).