[(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate

C12H22O2Si — CID 134916729

IUPAC[(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C/C=C\[Si](C)(C)C
InChIInChI=1S/C12H22O2Si/c1-11(14-12(2)13)9-7-6-8-10-15(3,4)5/h7-11H,6H2,1-5H3/b9-7-,10-8-/t11-/m0/s1
InChIKeyOLTZUCSSPAFZRF-ZHPWCSCMSA-N
MW226.39 g/mol
LogP3.32
Rot. Bonds5

About [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate

[(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate (PubChem CID 134916729) has the molecular formula C12H22O2Si and a molecular weight of 226.39 g/mol. Its IUPAC name is [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate
PubChem CID134916729
Molecular FormulaC12H22O2Si
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name[(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C/C=C\[Si](C)(C)C
InChIInChI=1S/C12H22O2Si/c1-11(14-12(2)13)9-7-6-8-10-15(3,4)5/h7-11H,6H2,1-5H3/b9-7-,10-8-/t11-/m0/s1
InChIKeyOLTZUCSSPAFZRF-ZHPWCSCMSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate?
The IUPAC name of [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate (CID 134916729) is [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate.
What is the SMILES notation for [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate?
The canonical SMILES for [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C/C=C\[Si](C)(C)C.
What is the InChIKey of [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate?
The InChIKey is OLTZUCSSPAFZRF-ZHPWCSCMSA-N. The full InChI is InChI=1S/C12H22O2Si/c1-11(14-12(2)13)9-7-6-8-10-15(3,4)5/h7-11H,6H2,1-5H3/b9-7-,10-8-/t11-/m0/s1.
What are the key properties of [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate?
[(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate has a molecular weight of 226.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3Z,6Z)-7-trimethylsilylhepta-3,6-dien-2-yl] acetate is sourced from PubChem (CID 134916729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).