tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane

C23H48O3Si — CID 59971403

IUPACtert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane
SMILESCOCOCCCC(/C=C/C(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)CC(C)C
InChIInChI=1S/C23H48O3Si/c1-19(2)13-14-21(12-11-15-25-18-24-8)22(16-20(3)4)17-26-27(9,10)23(5,6)7/h13-14,19-22H,11-12,15-18H2,1-10H3/b14-13+/t21?,22-/m0/s1
InChIKeyAUNABUNEFZEQFV-UXZIUYSTSA-N
MW400.72 g/mol
LogP6.90
Rot. Bonds14

About tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane

tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane (PubChem CID 59971403) has the molecular formula C23H48O3Si and a molecular weight of 400.72 g/mol. Its IUPAC name is tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane
PubChem CID59971403
Molecular FormulaC23H48O3Si
Molecular Weight400.72 g/mol
Exact Mass400.34
IUPAC Nametert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane
SMILESCOCOCCCC(/C=C/C(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)CC(C)C
InChIInChI=1S/C23H48O3Si/c1-19(2)13-14-21(12-11-15-25-18-24-8)22(16-20(3)4)17-26-27(9,10)23(5,6)7/h13-14,19-22H,11-12,15-18H2,1-10H3/b14-13+/t21?,22-/m0/s1
InChIKeyAUNABUNEFZEQFV-UXZIUYSTSA-N
XLogP6.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane (CID 59971403) is tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane is COCOCCCC(/C=C/C(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane?
The InChIKey is AUNABUNEFZEQFV-UXZIUYSTSA-N. The full InChI is InChI=1S/C23H48O3Si/c1-19(2)13-14-21(12-11-15-25-18-24-8)22(16-20(3)4)17-26-27(9,10)23(5,6)7/h13-14,19-22H,11-12,15-18H2,1-10H3/b14-13+/t21?,22-/m0/s1.
What are the key properties of tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane?
tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane has a molecular weight of 400.72 g/mol, XLogP of 6.90, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoxy]-dimethylsilane is sourced from PubChem (CID 59971403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).