dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate

C27H36O5Si — CID 24894962

IUPACdimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate
SMILESC=CC(CCC(C(=O)OC)C(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O5Si/c1-7-21(18-19-24(25(28)30-5)26(29)31-6)20-32-33(27(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h7-17,21,24H,1,18-20H2,2-6H3
InChIKeyXLJUNYXJCJYSMV-UHFFFAOYSA-N
MW468.67 g/mol
LogP4.11
Rot. Bonds11

About dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate

dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate (PubChem CID 24894962) has the molecular formula C27H36O5Si and a molecular weight of 468.67 g/mol. Its IUPAC name is dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate
PubChem CID24894962
Molecular FormulaC27H36O5Si
Molecular Weight468.67 g/mol
Exact Mass468.23
IUPAC Namedimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate
SMILESC=CC(CCC(C(=O)OC)C(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O5Si/c1-7-21(18-19-24(25(28)30-5)26(29)31-6)20-32-33(27(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h7-17,21,24H,1,18-20H2,2-6H3
InChIKeyXLJUNYXJCJYSMV-UHFFFAOYSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate (CID 24894962) is dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate is C=CC(CCC(C(=O)OC)C(=O)OC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate?
The InChIKey is XLJUNYXJCJYSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O5Si/c1-7-21(18-19-24(25(28)30-5)26(29)31-6)20-32-33(27(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h7-17,21,24H,1,18-20H2,2-6H3.
What are the key properties of dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate?
dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate has a molecular weight of 468.67 g/mol, XLogP of 4.11, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-enyl]propanedioate is sourced from PubChem (CID 24894962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).