methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate

C20H38O5Si — CID 123623208

IUPACmethyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1(C)COC(C)(CO[SiH3])OC1(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-17(2,3)20(6)18(4,14-23-19(5,25-20)15-24-26)13-11-9-8-10-12-16(21)22-7/h9,11H,8,10,12-15H2,1-7,26H3
InChIKeyQGVWSHJOWYYNMK-UHFFFAOYSA-N
MW386.61 g/mol
LogP3.15
Rot. Bonds8

About methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate

methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate (PubChem CID 123623208) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate
PubChem CID123623208
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Namemethyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1(C)COC(C)(CO[SiH3])OC1(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si/c1-17(2,3)20(6)18(4,14-23-19(5,25-20)15-24-26)13-11-9-8-10-12-16(21)22-7/h9,11H,8,10,12-15H2,1-7,26H3
InChIKeyQGVWSHJOWYYNMK-UHFFFAOYSA-N
XLogP3.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate?
The IUPAC name of methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate (CID 123623208) is methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate is COC(=O)CCCC=CCC1(C)COC(C)(CO[SiH3])OC1(C)C(C)(C)C.
What is the InChIKey of methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate?
The InChIKey is QGVWSHJOWYYNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-17(2,3)20(6)18(4,14-23-19(5,25-20)15-24-26)13-11-9-8-10-12-16(21)22-7/h9,11H,8,10,12-15H2,1-7,26H3.
What are the key properties of methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate?
methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate has a molecular weight of 386.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-tert-butyl-2,4,5-trimethyl-2-(silyloxymethyl)-1,3-dioxan-5-yl]hept-5-enoate is sourced from PubChem (CID 123623208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).