[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate

C18H33ClO3Si — CID 132535606

IUPAC[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC(/C=C(\C)CC/C=C(\C)CCl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33ClO3Si/c1-14(10-9-11-15(2)13-19)12-17(21-16(3)20)22-23(7,8)18(4,5)6/h11-12,17H,9-10,13H2,1-8H3/b14-12+,15-11+
InChIKeyCTNYPFABXFLYCI-IEXJHRSDSA-N
MW361.00 g/mol
LogP5.81
Rot. Bonds8

About [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate

[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate (PubChem CID 132535606) has the molecular formula C18H33ClO3Si and a molecular weight of 361.00 g/mol. Its IUPAC name is [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
PubChem CID132535606
Molecular FormulaC18H33ClO3Si
Molecular Weight361.00 g/mol
Exact Mass360.19
IUPAC Name[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=O)OC(/C=C(\C)CC/C=C(\C)CCl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33ClO3Si/c1-14(10-9-11-15(2)13-19)12-17(21-16(3)20)22-23(7,8)18(4,5)6/h11-12,17H,9-10,13H2,1-8H3/b14-12+,15-11+
InChIKeyCTNYPFABXFLYCI-IEXJHRSDSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.00
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate (CID 132535606) is [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate is CC(=O)OC(/C=C(\C)CC/C=C(\C)CCl)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
The InChIKey is CTNYPFABXFLYCI-IEXJHRSDSA-N. The full InChI is InChI=1S/C18H33ClO3Si/c1-14(10-9-11-15(2)13-19)12-17(21-16(3)20)22-23(7,8)18(4,5)6/h11-12,17H,9-10,13H2,1-8H3/b14-12+,15-11+.
What are the key properties of [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate?
[(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate has a molecular weight of 361.00 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate is sourced from PubChem (CID 132535606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).