4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one

C12H20OSi — CID 553184

IUPAC4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C2CCC(=O)C2CC1[Si](C)(C)C
InChIInChI=1S/C12H20OSi/c1-8-9-5-6-11(13)10(9)7-12(8)14(2,3)4/h9-10,12H,1,5-7H2,2-4H3
InChIKeyBICWMCJZJPTYSN-UHFFFAOYSA-N
MW208.38 g/mol
LogP3.25
Rot. Bonds1

About 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one

4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one (PubChem CID 553184) has the molecular formula C12H20OSi and a molecular weight of 208.38 g/mol. Its IUPAC name is 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one
PubChem CID553184
Molecular FormulaC12H20OSi
Molecular Weight208.38 g/mol
Exact Mass208.13
IUPAC Name4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C2CCC(=O)C2CC1[Si](C)(C)C
InChIInChI=1S/C12H20OSi/c1-8-9-5-6-11(13)10(9)7-12(8)14(2,3)4/h9-10,12H,1,5-7H2,2-4H3
InChIKeyBICWMCJZJPTYSN-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.38
LogP ≤ 53.25
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 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one (CID 553184) is 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one is C=C1C2CCC(=O)C2CC1[Si](C)(C)C.
What is the InChIKey of 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The InChIKey is BICWMCJZJPTYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OSi/c1-8-9-5-6-11(13)10(9)7-12(8)14(2,3)4/h9-10,12H,1,5-7H2,2-4H3.
What are the key properties of 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one?
4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one has a molecular weight of 208.38 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-5-trimethylsilyl-2,3,3a,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 553184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).