ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate

C21H38O3Si — CID 10893905

IUPACethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
SMILESC#CCC(C)(C)C(/C=C/C(=O)OCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H38O3Si/c1-11-15-21(9,10)19(13-14-20(22)23-12-2)24-25(16(3)4,17(5)6)18(7)8/h1,13-14,16-19H,12,15H2,2-10H3/b14-13+
InChIKeyVMCGQCBXWKLDOF-BUHFOSPRSA-N
MW366.62 g/mol
LogP5.72
Rot. Bonds10

About ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate

ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate (PubChem CID 10893905) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate.

Molecular Properties

Compound Nameethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
PubChem CID10893905
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Nameethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
SMILESC#CCC(C)(C)C(/C=C/C(=O)OCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H38O3Si/c1-11-15-21(9,10)19(13-14-20(22)23-12-2)24-25(16(3)4,17(5)6)18(7)8/h1,13-14,16-19H,12,15H2,2-10H3/b14-13+
InChIKeyVMCGQCBXWKLDOF-BUHFOSPRSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-5,5-dimethyl-4-triethylsilyloxyhex-2-enoate
CID 5468978
ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate
CID 71499801
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate
CID 24755951
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E,4R)-4-hydroperoxyhex-2-enoate
CID 101260352
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
ethyl (E)-4-(methylcarbamoylamino)pent-2-enoate
CID 23592052
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
ethyl 4-hydroxyhex-2-enoate
CID 568162

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
The IUPAC name of ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate (CID 10893905) is ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate.
What is the SMILES notation for ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
The canonical SMILES for ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate is C#CCC(C)(C)C(/C=C/C(=O)OCC)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
The InChIKey is VMCGQCBXWKLDOF-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-11-15-21(9,10)19(13-14-20(22)23-12-2)24-25(16(3)4,17(5)6)18(7)8/h1,13-14,16-19H,12,15H2,2-10H3/b14-13+.
What are the key properties of ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate has a molecular weight of 366.62 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5-dimethyl-4-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate is sourced from PubChem (CID 10893905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).