[(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate

C19H36O3Si — CID 11739332

IUPAC[(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate
SMILESCC(=O)O/C=C/C=C/[C@@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O3Si/c1-15(2)23(16(3)4,17(5)6)22-14-12-18(7)11-9-10-13-21-19(8)20/h9-11,13,15-18H,12,14H2,1-8H3/b11-9+,13-10+/t18-/m1/s1
InChIKeyNMOBANQLCCKNSE-YVFMDOBASA-N
MW340.58 g/mol
LogP5.84
Rot. Bonds10

About [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate

[(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate (PubChem CID 11739332) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate
PubChem CID11739332
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name[(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate
SMILESCC(=O)O/C=C/C=C/[C@@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O3Si/c1-15(2)23(16(3)4,17(5)6)22-14-12-18(7)11-9-10-13-21-19(8)20/h9-11,13,15-18H,12,14H2,1-8H3/b11-9+,13-10+/t18-/m1/s1
InChIKeyNMOBANQLCCKNSE-YVFMDOBASA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate?
The IUPAC name of [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate (CID 11739332) is [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate is CC(=O)O/C=C/C=C/[C@@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate?
The InChIKey is NMOBANQLCCKNSE-YVFMDOBASA-N. The full InChI is InChI=1S/C19H36O3Si/c1-15(2)23(16(3)4,17(5)6)22-14-12-18(7)11-9-10-13-21-19(8)20/h9-11,13,15-18H,12,14H2,1-8H3/b11-9+,13-10+/t18-/m1/s1.
What are the key properties of [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate?
[(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate has a molecular weight of 340.58 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,5S)-5-methyl-7-tri(propan-2-yl)silyloxyhepta-1,3-dienyl] acetate is sourced from PubChem (CID 11739332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).