[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate

C22H36O3Si — CID 42611999

IUPAC[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate
SMILESC=CCC(C)(C)C(C#CC1=CC(O[Si](C)(C)C(C)(C)C)CC1)OC(C)=O
InChIInChI=1S/C22H36O3Si/c1-10-15-22(6,7)20(24-17(2)23)14-12-18-11-13-19(16-18)25-26(8,9)21(3,4)5/h10,16,19-20H,1,11,13,15H2,2-9H3
InChIKeyZKSWKSQJLLHXKJ-UHFFFAOYSA-N
MW376.61 g/mol
LogP5.63
Rot. Bonds6

About [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate

[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate (PubChem CID 42611999) has the molecular formula C22H36O3Si and a molecular weight of 376.61 g/mol. Its IUPAC name is [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate.

Molecular Properties

Compound Name[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate
PubChem CID42611999
Molecular FormulaC22H36O3Si
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Name[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate
SMILESC=CCC(C)(C)C(C#CC1=CC(O[Si](C)(C)C(C)(C)C)CC1)OC(C)=O
InChIInChI=1S/C22H36O3Si/c1-10-15-22(6,7)20(24-17(2)23)14-12-18-11-13-19(16-18)25-26(8,9)21(3,4)5/h10,16,19-20H,1,11,13,15H2,2-9H3
InChIKeyZKSWKSQJLLHXKJ-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
CID 135072439
hex-5-enyl (6E,8E)-5-[tert-butyl(dimethyl)silyl]oxydeca-6,8-dien-2-ynoate
CID 59721600
Hex-5-enyl 5-[tert-butyl(dimethyl)silyl]oxydeca-6,8-dien-2-ynoate
CID 72367443
ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
CID 10893905
Ethyl 10-[tert-butyl(dimethyl)silyl]oxy-11,11,13-trimethyltetradec-13-en-2,8-diynoate
CID 11015277
[(1R)-3-[2-tri(propan-2-yl)silylethynyl]cyclopent-2-en-1-yl] acetate
CID 11278198
methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate
CID 11337565
ethyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-8-trimethylsilyloct-2-en-7-ynoate
CID 11429396
Ethyl 5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethylnon-8-en-2-ynoate
CID 101016002
[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyldec-2-en-7-ynyl] acetate
CID 102384072

Frequently Asked Questions

What is the IUPAC name of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate?
The IUPAC name of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate (CID 42611999) is [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate.
What is the SMILES notation for [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate?
The canonical SMILES for [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate is C=CCC(C)(C)C(C#CC1=CC(O[Si](C)(C)C(C)(C)C)CC1)OC(C)=O.
What is the InChIKey of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate?
The InChIKey is ZKSWKSQJLLHXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3Si/c1-10-15-22(6,7)20(24-17(2)23)14-12-18-11-13-19(16-18)25-26(8,9)21(3,4)5/h10,16,19-20H,1,11,13,15H2,2-9H3.
What are the key properties of [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate?
[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate has a molecular weight of 376.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4,4-dimethylhept-6-en-1-yn-3-yl] acetate is sourced from PubChem (CID 42611999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).