methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate

C12H22O2Si — CID 12563461

IUPACmethyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(C[Si](C)(C)C)C1
InChIInChI=1S/C12H22O2Si/c1-14-12(13)11-7-5-6-10(8-11)9-15(2,3)4/h6,11H,5,7-9H2,1-4H3
InChIKeyMHABJOQBNQANTI-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.22
Rot. Bonds3

About methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate

methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 12563461) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
PubChem CID12563461
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Namemethyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CCC=C(C[Si](C)(C)C)C1
InChIInChI=1S/C12H22O2Si/c1-14-12(13)11-7-5-6-10(8-11)9-15(2,3)4/h6,11H,5,7-9H2,1-4H3
InChIKeyMHABJOQBNQANTI-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate (CID 12563461) is methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate is COC(=O)C1CCC=C(C[Si](C)(C)C)C1.
What is the InChIKey of methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is MHABJOQBNQANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-14-12(13)11-7-5-6-10(8-11)9-15(2,3)4/h6,11H,5,7-9H2,1-4H3.
What are the key properties of methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate?
methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 226.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trimethylsilylmethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12563461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).