benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate

C19H30O3Si — CID 132540362

IUPACbenzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
SMILESCCC/C=C(/O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H30O3Si/c1-7-8-14-17(22-23(5,6)19(2,3)4)18(20)21-15-16-12-10-9-11-13-16/h9-14H,7-8,15H2,1-6H3/b17-14+
InChIKeyKMUJTYWMIHMORH-SAPNQHFASA-N
MW334.53 g/mol
LogP5.44
Rot. Bonds7

About benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate

benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate (PubChem CID 132540362) has the molecular formula C19H30O3Si and a molecular weight of 334.53 g/mol. Its IUPAC name is benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
PubChem CID132540362
Molecular FormulaC19H30O3Si
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Namebenzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
SMILESCCC/C=C(/O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H30O3Si/c1-7-8-14-17(22-23(5,6)19(2,3)4)18(20)21-15-16-12-10-9-11-13-16/h9-14H,7-8,15H2,1-6H3/b17-14+
InChIKeyKMUJTYWMIHMORH-SAPNQHFASA-N
XLogP5.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.44
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[tert-butyl(dimethyl)silyl]oxypenta-2,3-dienoate
CID 134877348
dibenzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]oxypenta-1,4-dien-3-yl]propanedioate
CID 134813788
[tert-butyl(dimethyl)silyl] 2-phenylacetate
CID 528591
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
benzyl 2-methyloct-2-enoate
CID 154247203
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
dimethyl (2E,6Z)-2-[tert-butyl(dimethyl)silyl]oxy-7-methoxyocta-2,6-dienedioate
CID 11993936
benzyl 2-methylhenicos-2-enoate
CID 174383758
benzyl hex-2-enoate
CID 3828590
ditert-butyl-[(E)-hex-2-enyl]-phenylmethoxysilane
CID 10640363
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
benzyl 3-[tert-butyl(dimethyl)silyl]oxy-2,2-diethoxypropanoate
CID 68852687

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
The IUPAC name of benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate (CID 132540362) is benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate.
What is the SMILES notation for benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
The canonical SMILES for benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate is CCC/C=C(/O[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
The InChIKey is KMUJTYWMIHMORH-SAPNQHFASA-N. The full InChI is InChI=1S/C19H30O3Si/c1-7-8-14-17(22-23(5,6)19(2,3)4)18(20)21-15-16-12-10-9-11-13-16/h9-14H,7-8,15H2,1-6H3/b17-14+.
What are the key properties of benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate?
benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate has a molecular weight of 334.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate is sourced from PubChem (CID 132540362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).