methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate

C29H40O3Si — CID 68580843

IUPACmethyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C29H40O3Si/c1-27(2,3)33(24-14-10-8-11-15-24,25-16-12-9-13-17-25)32-22-23-18-20-29(6,28(23,4)5)21-19-26(30)31-7/h8-17,19,21,23H,18,20,22H2,1-7H3/b21-19+
InChIKeyGHWQHMMSNYSIFW-XUTLUUPISA-N
MW464.72 g/mol
LogP5.73
Rot. Bonds7

About methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate

methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate (PubChem CID 68580843) has the molecular formula C29H40O3Si and a molecular weight of 464.72 g/mol. Its IUPAC name is methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate
PubChem CID68580843
Molecular FormulaC29H40O3Si
Molecular Weight464.72 g/mol
Exact Mass464.27
IUPAC Namemethyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C
InChIInChI=1S/C29H40O3Si/c1-27(2,3)33(24-14-10-8-11-15-24,25-16-12-9-13-17-25)32-22-23-18-20-29(6,28(23,4)5)21-19-26(30)31-7/h8-17,19,21,23H,18,20,22H2,1-7H3/b21-19+
InChIKeyGHWQHMMSNYSIFW-XUTLUUPISA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate (CID 68580843) is methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate is COC(=O)/C=C/C1(C)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1(C)C.
What is the InChIKey of methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate?
The InChIKey is GHWQHMMSNYSIFW-XUTLUUPISA-N. The full InChI is InChI=1S/C29H40O3Si/c1-27(2,3)33(24-14-10-8-11-15-24,25-16-12-9-13-17-25)32-22-23-18-20-29(6,28(23,4)5)21-19-26(30)31-7/h8-17,19,21,23H,18,20,22H2,1-7H3/b21-19+.
What are the key properties of methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate?
methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate has a molecular weight of 464.72 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]prop-2-enoate is sourced from PubChem (CID 68580843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).