[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane

C16H26Si — CID 11032177

IUPAC[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane
SMILESC=C[C@H]1C[C@@H](/C=C/C[Si](C)(C)C)[C@H]2C=CC[C@H]21
InChIInChI=1S/C16H26Si/c1-5-13-12-14(8-7-11-17(2,3)4)16-10-6-9-15(13)16/h5-8,10,13-16H,1,9,11-12H2,2-4H3/b8-7+/t13-,14+,15-,16+/m0/s1
InChIKeyZTMJYDGLQWFTTA-PPNPPKNSSA-N
MW246.47 g/mol
LogP4.90
Rot. Bonds4

About [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane

[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane (PubChem CID 11032177) has the molecular formula C16H26Si and a molecular weight of 246.47 g/mol. Its IUPAC name is [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane
PubChem CID11032177
Molecular FormulaC16H26Si
Molecular Weight246.47 g/mol
Exact Mass246.18
IUPAC Name[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane
SMILESC=C[C@H]1C[C@@H](/C=C/C[Si](C)(C)C)[C@H]2C=CC[C@H]21
InChIInChI=1S/C16H26Si/c1-5-13-12-14(8-7-11-17(2,3)4)16-10-6-9-15(13)16/h5-8,10,13-16H,1,9,11-12H2,2-4H3/b8-7+/t13-,14+,15-,16+/m0/s1
InChIKeyZTMJYDGLQWFTTA-PPNPPKNSSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.47
LogP ≤ 54.90
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane?
The IUPAC name of [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane (CID 11032177) is [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane.
What is the SMILES notation for [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane?
The canonical SMILES for [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane is C=C[C@H]1C[C@@H](/C=C/C[Si](C)(C)C)[C@H]2C=CC[C@H]21.
What is the InChIKey of [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane?
The InChIKey is ZTMJYDGLQWFTTA-PPNPPKNSSA-N. The full InChI is InChI=1S/C16H26Si/c1-5-13-12-14(8-7-11-17(2,3)4)16-10-6-9-15(13)16/h5-8,10,13-16H,1,9,11-12H2,2-4H3/b8-7+/t13-,14+,15-,16+/m0/s1.
What are the key properties of [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane?
[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane has a molecular weight of 246.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane is sourced from PubChem (CID 11032177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).