[(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate

C18H36O3Si — CID 101380620

IUPAC[(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate
SMILESCCCC/C(=C\OC(C)=O)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-8-9-12-17(15-20-16(2)19)13-10-11-14-21-22(6,7)18(3,4)5/h15H,8-14H2,1-7H3/b17-15+
InChIKeyZJCDZFGQFRDVCZ-BMRADRMJSA-N
MW328.57 g/mol
LogP5.82
Rot. Bonds10

About [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate

[(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate (PubChem CID 101380620) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate
PubChem CID101380620
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Name[(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate
SMILESCCCC/C(=C\OC(C)=O)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si/c1-8-9-12-17(15-20-16(2)19)13-10-11-14-21-22(6,7)18(3,4)5/h15H,8-14H2,1-7H3/b17-15+
InChIKeyZJCDZFGQFRDVCZ-BMRADRMJSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate?
The IUPAC name of [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate (CID 101380620) is [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate.
What is the SMILES notation for [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate?
The canonical SMILES for [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate is CCCC/C(=C\OC(C)=O)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate?
The InChIKey is ZJCDZFGQFRDVCZ-BMRADRMJSA-N. The full InChI is InChI=1S/C18H36O3Si/c1-8-9-12-17(15-20-16(2)19)13-10-11-14-21-22(6,7)18(3,4)5/h15H,8-14H2,1-7H3/b17-15+.
What are the key properties of [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate?
[(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate has a molecular weight of 328.57 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-butyl-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl] acetate is sourced from PubChem (CID 101380620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).