[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate

C18H27BrO3Si — CID 122384126

IUPAC[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC/C(Br)=C/CCOC(=O)c1ccccc1
InChIInChI=1S/C18H27BrO3Si/c1-18(2,3)23(4,5)22-14-16(19)12-9-13-21-17(20)15-10-7-6-8-11-15/h6-8,10-12H,9,13-14H2,1-5H3/b16-12-
InChIKeyDKOMHWVSHOZUBC-VBKFSLOCSA-N
MW399.40 g/mol
LogP5.53
Rot. Bonds7

About [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate

[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate (PubChem CID 122384126) has the molecular formula C18H27BrO3Si and a molecular weight of 399.40 g/mol. Its IUPAC name is [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
PubChem CID122384126
Molecular FormulaC18H27BrO3Si
Molecular Weight399.40 g/mol
Exact Mass398.09
IUPAC Name[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate
SMILESCC(C)(C)[Si](C)(C)OC/C(Br)=C/CCOC(=O)c1ccccc1
InChIInChI=1S/C18H27BrO3Si/c1-18(2,3)23(4,5)22-14-16(19)12-9-13-21-17(20)15-10-7-6-8-11-15/h6-8,10-12H,9,13-14H2,1-5H3/b16-12-
InChIKeyDKOMHWVSHOZUBC-VBKFSLOCSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-bromo-4-tri(propan-2-yl)silyloxybut-2-enyl] benzoate
CID 122234625
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
CID 11438668
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
1-[tert-butyl(dimethyl)silyl]oxyhex-5-en-3-yl benzoate
CID 168819463
[5-[tert-butyl(dimethyl)silyl]oxy-4-tri(propan-2-yl)silyloxypentyl] benzoate
CID 163284383
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
CID 164819883
2-[(1R,3aR,4R,7aR)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-7a-methyl-3,5-dioxo-1,2,3a,4,6,7-hexahydroinden-4-yl]ethyl benzoate
CID 71769205
5,5-dimethoxypent-3-enyl benzoate
CID 135362399
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
4,4-dimethylpentyl benzoate
CID 138733970
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate?
The IUPAC name of [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate (CID 122384126) is [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate.
What is the SMILES notation for [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate?
The canonical SMILES for [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate is CC(C)(C)[Si](C)(C)OC/C(Br)=C/CCOC(=O)c1ccccc1.
What is the InChIKey of [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate?
The InChIKey is DKOMHWVSHOZUBC-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H27BrO3Si/c1-18(2,3)23(4,5)22-14-16(19)12-9-13-21-17(20)15-10-7-6-8-11-15/h6-8,10-12H,9,13-14H2,1-5H3/b16-12-.
What are the key properties of [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate?
[(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate has a molecular weight of 399.40 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-bromo-5-[tert-butyl(dimethyl)silyl]oxypent-3-enyl] benzoate is sourced from PubChem (CID 122384126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).