3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one

C14H22OSi — CID 73330305

IUPAC3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
SMILESC[Si](C)(C)C1=CCC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C14H22OSi/c1-16(2,3)14-9-6-11-4-7-13(15)8-5-12(11)10-14/h9H,4-8,10H2,1-3H3
InChIKeyQVLRSCPFWTYOFE-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.02
Rot. Bonds1

About 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one

3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one (PubChem CID 73330305) has the molecular formula C14H22OSi and a molecular weight of 234.41 g/mol. Its IUPAC name is 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
PubChem CID73330305
Molecular FormulaC14H22OSi
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
SMILESC[Si](C)(C)C1=CCC2=C(CCC(=O)CC2)C1
InChIInChI=1S/C14H22OSi/c1-16(2,3)14-9-6-11-4-7-13(15)8-5-12(11)10-14/h9H,4-8,10H2,1-3H3
InChIKeyQVLRSCPFWTYOFE-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The IUPAC name of 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one (CID 73330305) is 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The canonical SMILES for 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one is C[Si](C)(C)C1=CCC2=C(CCC(=O)CC2)C1.
What is the InChIKey of 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The InChIKey is QVLRSCPFWTYOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OSi/c1-16(2,3)14-9-6-11-4-7-13(15)8-5-12(11)10-14/h9H,4-8,10H2,1-3H3.
What are the key properties of 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one has a molecular weight of 234.41 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 73330305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).