tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane

C21H36O3Si — CID 102171915

IUPACtert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane
SMILESC#CC(OC1CCCCO1)[C@H]1C[C@H]1/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-8-19(24-20-11-9-10-13-22-20)18-15-17(18)16(2)12-14-23-25(6,7)21(3,4)5/h1,12,17-20H,9-11,13-15H2,2-7H3/b16-12+/t17-,18-,19?,20?/m0/s1
InChIKeyASLFQOPNRABCEW-VAPXDFDTSA-N
MW364.60 g/mol
LogP5.14
Rot. Bonds7

About tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane

tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane (PubChem CID 102171915) has the molecular formula C21H36O3Si and a molecular weight of 364.60 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane
PubChem CID102171915
Molecular FormulaC21H36O3Si
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Nametert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane
SMILESC#CC(OC1CCCCO1)[C@H]1C[C@H]1/C(C)=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O3Si/c1-8-19(24-20-11-9-10-13-22-20)18-15-17(18)16(2)12-14-23-25(6,7)21(3,4)5/h1,12,17-20H,9-11,13-15H2,2-7H3/b16-12+/t17-,18-,19?,20?/m0/s1
InChIKeyASLFQOPNRABCEW-VAPXDFDTSA-N
XLogP5.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 55.14
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

tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
CID 15726381
[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
CID 25111730
tert-butyl-[(Z,4S,5R,6R,7R)-5,7-dimethyl-11-(oxan-2-yloxy)-4-triethylsilyloxyundec-9-en-1-yn-6-yl]oxy-dimethylsilane
CID 24756315
[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)-1-trimethylsilyldodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
CID 25111729
tert-butyl-[(2S)-1-[(1R,2S,6S)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]but-3-yn-2-yl]oxy-dimethylsilane
CID 102224770

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane (CID 102171915) is tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane is C#CC(OC1CCCCO1)[C@H]1C[C@H]1/C(C)=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane?
The InChIKey is ASLFQOPNRABCEW-VAPXDFDTSA-N. The full InChI is InChI=1S/C21H36O3Si/c1-8-19(24-20-11-9-10-13-22-20)18-15-17(18)16(2)12-14-23-25(6,7)21(3,4)5/h1,12,17-20H,9-11,13-15H2,2-7H3/b16-12+/t17-,18-,19?,20?/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane?
tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane has a molecular weight of 364.60 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E)-3-[(1R,2S)-2-[1-(oxan-2-yloxy)prop-2-ynyl]cyclopropyl]but-2-enoxy]silane is sourced from PubChem (CID 102171915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).