[(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane

C21H34Si — CID 101413344

IUPAC[(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C#C[Si](C)(C)C
InChIInChI=1S/C21H34Si/c1-17-12-13-19-20(2,3)14-10-15-21(19,4)18(17)11-8-9-16-22(5,6)7/h8,11-12,18-19H,10,13-15H2,1-7H3/b11-8+/t18-,19-,21+/m0/s1
InChIKeyJPQKVETUGXDJLW-PTIMTRBZSA-N
MW314.59 g/mol
LogP6.22
Rot. Bonds1

About [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane

[(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane (PubChem CID 101413344) has the molecular formula C21H34Si and a molecular weight of 314.59 g/mol. Its IUPAC name is [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane
PubChem CID101413344
Molecular FormulaC21H34Si
Molecular Weight314.59 g/mol
Exact Mass314.24
IUPAC Name[(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C#C[Si](C)(C)C
InChIInChI=1S/C21H34Si/c1-17-12-13-19-20(2,3)14-10-15-21(19,4)18(17)11-8-9-16-22(5,6)7/h8,11-12,18-19H,10,13-15H2,1-7H3/b11-8+/t18-,19-,21+/m0/s1
InChIKeyJPQKVETUGXDJLW-PTIMTRBZSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane?
The IUPAC name of [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane (CID 101413344) is [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane.
What is the SMILES notation for [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane?
The canonical SMILES for [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C#C[Si](C)(C)C.
What is the InChIKey of [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane?
The InChIKey is JPQKVETUGXDJLW-PTIMTRBZSA-N. The full InChI is InChI=1S/C21H34Si/c1-17-12-13-19-20(2,3)14-10-15-21(19,4)18(17)11-8-9-16-22(5,6)7/h8,11-12,18-19H,10,13-15H2,1-7H3/b11-8+/t18-,19-,21+/m0/s1.
What are the key properties of [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane?
[(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane has a molecular weight of 314.59 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]but-3-en-1-ynyl]-trimethylsilane is sourced from PubChem (CID 101413344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).