[(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

C19H32OSi — CID 56594956

IUPAC[(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC#C[C@]1(CCC=C)C(C)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32OSi/c1-9-11-15-19(10-2)16(3)13-12-14-17(19)20-21(7,8)18(4,5)6/h2,9,13,17H,1,11-12,14-15H2,3-8H3/t17-,19-/m0/s1
InChIKeyVPOVWIVEUSICFH-HKUYNNGSSA-N
MW304.55 g/mol
LogP5.70
Rot. Bonds5

About [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 56594956) has the molecular formula C19H32OSi and a molecular weight of 304.55 g/mol. Its IUPAC name is [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID56594956
Molecular FormulaC19H32OSi
Molecular Weight304.55 g/mol
Exact Mass304.22
IUPAC Name[(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC#C[C@]1(CCC=C)C(C)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H32OSi/c1-9-11-15-19(10-2)16(3)13-12-14-17(19)20-21(7,8)18(4,5)6/h2,9,13,17H,1,11-12,14-15H2,3-8H3/t17-,19-/m0/s1
InChIKeyVPOVWIVEUSICFH-HKUYNNGSSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[[(10Z)-7,7-dimethyl-4-bicyclo[9.4.0]pentadeca-1(15),10-dien-2,8-diynyl]oxy]-dimethylsilane
CID 10808070
[(4aZ)-8,8-dimethyl-6,7,11,12-tetradehydro-3,4,9,10-tetrahydro-2H-benzo[10]annulen-10-yl]oxy-tert-butyl-dimethylsilane
CID 10831057
tert-butyl-[(1S)-1-[(1R,2E)-cycloundec-2-en-1-yl]but-3-ynoxy]-dimethylsilane
CID 11232927
tert-butyl-[1-[(2E)-cycloundec-2-en-1-yl]but-3-ynoxy]-dimethylsilane
CID 134887179
[(1R)-4-[(E)-but-1-en-3-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10935620
tert-butyl-[(3S,5S)-5,9-dimethyldec-8-en-1-yn-3-yl]oxy-dimethylsilane
CID 15672913
tert-butyl-[(3S)-5,9-dimethyldec-8-en-1-yn-3-yl]oxy-dimethylsilane
CID 15672914
tert-butyl-[(3S,5R)-5,9-dimethyldec-8-en-1-yn-3-yl]oxy-dimethylsilane
CID 15672915
(4-Ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl)oxy-trimethylsilane
CID 19751863
[(1R)-4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-trimethylsilane
CID 54022486
tert-butyl-[(E,3S,4R)-1-cyclohexyl-3,5-dimethylhept-1-en-6-yn-4-yl]oxy-dimethylsilane
CID 89291363
Tert-butyl-dimethyl-spiro[4.5]dec-7-en-10-yloxysilane
CID 173885795

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 56594956) is [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is C#C[C@]1(CCC=C)C(C)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is VPOVWIVEUSICFH-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H32OSi/c1-9-11-15-19(10-2)16(3)13-12-14-17(19)20-21(7,8)18(4,5)6/h2,9,13,17H,1,11-12,14-15H2,3-8H3/t17-,19-/m0/s1.
What are the key properties of [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 304.55 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-but-3-enyl-2-ethynyl-3-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 56594956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).