[(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate

C18H24O3Si — CID 154031905

IUPAC[(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate
SMILESC[Si](C)(C)C#CCC(O)C/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C18H24O3Si/c1-22(2,3)15-9-13-17(19)12-7-8-14-21-18(20)16-10-5-4-6-11-16/h4-8,10-11,17,19H,12-14H2,1-3H3/b8-7+
InChIKeyORGJSWSVMMOXCN-BQYQJAHWSA-N
MW316.47 g/mol
LogP3.42
Rot. Bonds6

About [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate

[(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate (PubChem CID 154031905) has the molecular formula C18H24O3Si and a molecular weight of 316.47 g/mol. Its IUPAC name is [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate.

Molecular Properties

Compound Name[(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate
PubChem CID154031905
Molecular FormulaC18H24O3Si
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name[(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate
SMILESC[Si](C)(C)C#CCC(O)C/C=C/COC(=O)c1ccccc1
InChIInChI=1S/C18H24O3Si/c1-22(2,3)15-9-13-17(19)12-7-8-14-21-18(20)16-10-5-4-6-11-16/h4-8,10-11,17,19H,12-14H2,1-3H3/b8-7+
InChIKeyORGJSWSVMMOXCN-BQYQJAHWSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-trimethylsilylbut-3-ynyl benzoate
CID 15214161
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
2-trimethylsilylethynyl benzoate
CID 22376413
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
[(Z,4R,5S)-5-(acetyloxymethyl)-6-benzoyloxy-4,5-dihydroxyhex-2-enyl] benzoate
CID 16717100
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
CID 122394187

Frequently Asked Questions

What is the IUPAC name of [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate?
The IUPAC name of [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate (CID 154031905) is [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate.
What is the SMILES notation for [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate?
The canonical SMILES for [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate is C[Si](C)(C)C#CCC(O)C/C=C/COC(=O)c1ccccc1.
What is the InChIKey of [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate?
The InChIKey is ORGJSWSVMMOXCN-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H24O3Si/c1-22(2,3)15-9-13-17(19)12-7-8-14-21-18(20)16-10-5-4-6-11-16/h4-8,10-11,17,19H,12-14H2,1-3H3/b8-7+.
What are the key properties of [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate?
[(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate has a molecular weight of 316.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-hydroxy-8-trimethylsilyloct-2-en-7-ynyl] benzoate is sourced from PubChem (CID 154031905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).