[(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate

C20H36O3Si — CID 46180223

IUPAC[(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate
SMILESC=C[C@H](C)[C@@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC(=O)C(=C)C
InChIInChI=1S/C20H36O3Si/c1-11-17(5)18(23-19(21)15(2)3)14-16(4)12-13-22-24(9,10)20(6,7)8/h11,14,17-18H,1-2,12-13H2,3-10H3/b16-14+/t17-,18+/m0/s1
InChIKeyRRFQWIYPAGXWIR-QUSVSHMOSA-N
MW352.59 g/mol
LogP5.65
Rot. Bonds9

About [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate

[(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate (PubChem CID 46180223) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate
PubChem CID46180223
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name[(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate
SMILESC=C[C@H](C)[C@@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC(=O)C(=C)C
InChIInChI=1S/C20H36O3Si/c1-11-17(5)18(23-19(21)15(2)3)14-16(4)12-13-22-24(9,10)20(6,7)8/h11,14,17-18H,1-2,12-13H2,3-10H3/b16-14+/t17-,18+/m0/s1
InChIKeyRRFQWIYPAGXWIR-QUSVSHMOSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate (CID 46180223) is [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate is C=C[C@H](C)[C@@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC(=O)C(=C)C.
What is the InChIKey of [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate?
The InChIKey is RRFQWIYPAGXWIR-QUSVSHMOSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-11-17(5)18(23-19(21)15(2)3)14-16(4)12-13-22-24(9,10)20(6,7)8/h11,14,17-18H,1-2,12-13H2,3-10H3/b16-14+/t17-,18+/m0/s1.
What are the key properties of [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate?
[(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate has a molecular weight of 352.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5E)-8-[tert-butyl(dimethyl)silyl]oxy-3,6-dimethylocta-1,5-dien-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 46180223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).