[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate

C20H31BrO3Si — CID 122234625

IUPAC[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate
SMILESCC(C)[Si](OC/C(Br)=C/COC(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C20H31BrO3Si/c1-15(2)25(16(3)4,17(5)6)24-14-19(21)12-13-23-20(22)18-10-8-7-9-11-18/h7-12,15-17H,13-14H2,1-6H3/b19-12-
InChIKeyZHNSIMVWUKCBKR-UNOMPAQXSA-N
MW427.46 g/mol
LogP6.31
Rot. Bonds9

About [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate

[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate (PubChem CID 122234625) has the molecular formula C20H31BrO3Si and a molecular weight of 427.46 g/mol. Its IUPAC name is [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate
PubChem CID122234625
Molecular FormulaC20H31BrO3Si
Molecular Weight427.46 g/mol
Exact Mass426.12
IUPAC Name[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate
SMILESCC(C)[Si](OC/C(Br)=C/COC(=O)c1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C20H31BrO3Si/c1-15(2)25(16(3)4,17(5)6)24-14-19(21)12-13-23-20(22)18-10-8-7-9-11-18/h7-12,15-17H,13-14H2,1-6H3/b19-12-
InChIKeyZHNSIMVWUKCBKR-UNOMPAQXSA-N
XLogP6.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
CID 122384126
[(E)-3-bromo-3-phenylprop-2-enyl] 4-fluorobenzoate
CID 135038645
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
(3,7-dimethyl-10-oxodeca-2,6-dienyl) benzoate
CID 71325361
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
[(2E)-4-bromopenta-2,4-dienyl] benzoate
CID 154719815
2,2,4-trimethylpentyl benzoate
CID 146500869
sodium;hydride;2-oxoethyl benzoate
CID 173453150
[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
CID 11082658

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate?
The IUPAC name of [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate (CID 122234625) is [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate.
What is the SMILES notation for [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate?
The canonical SMILES for [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate is CC(C)[Si](OC/C(Br)=C/COC(=O)c1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate?
The InChIKey is ZHNSIMVWUKCBKR-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H31BrO3Si/c1-15(2)25(16(3)4,17(5)6)24-14-19(21)12-13-23-20(22)18-10-8-7-9-11-18/h7-12,15-17H,13-14H2,1-6H3/b19-12-.
What are the key properties of [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate?
[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate has a molecular weight of 427.46 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate is sourced from PubChem (CID 122234625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).