dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate

C21H36O5Si — CID 102081241

IUPACdimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H36O5Si/c1-10-12-14-21(18(22)24-6,19(23)25-7)16-17(11-2)13-15-26-27(8,9)20(3,4)5/h11,17H,2,13-16H2,1,3-9H3
InChIKeyWPTSEPVVWGRHEA-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.34
Rot. Bonds10

About dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate

dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate (PubChem CID 102081241) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate
PubChem CID102081241
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Namedimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate
SMILESC=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC#CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H36O5Si/c1-10-12-14-21(18(22)24-6,19(23)25-7)16-17(11-2)13-15-26-27(8,9)20(3,4)5/h11,17H,2,13-16H2,1,3-9H3
InChIKeyWPTSEPVVWGRHEA-UHFFFAOYSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate with MolForge

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Related Compounds

methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2-dimethylpentanoate
CID 124629533
(3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-ol
CID 11425088
[(2S,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-en-2-yl] methanesulfonate
CID 145359169
(3S)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-amine
CID 125493831
(2R,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ene-2-sulfonamide
CID 145359416
tert-butyl N-[(3R,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methylhept-6-en-3-yl]carbamate
CID 140693338
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 14234520
[(3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-3-yl] prop-2-enoate
CID 16726241
[9-[tert-butyl(dimethyl)silyl]oxy-3-methylidenenon-1-en-4-yl] methyl carbonate
CID 100970635
(3R)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-en-3-ol
CID 45101596
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pentanal
CID 88571352
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyhexan-2-one
CID 16756247

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate (CID 102081241) is dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate is C=CC(CCO[Si](C)(C)C(C)(C)C)CC(CC#CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate?
The InChIKey is WPTSEPVVWGRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-10-12-14-21(18(22)24-6,19(23)25-7)16-17(11-2)13-15-26-27(8,9)20(3,4)5/h11,17H,2,13-16H2,1,3-9H3.
What are the key properties of dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate?
dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate has a molecular weight of 396.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-enyl]-2-but-2-ynylpropanedioate is sourced from PubChem (CID 102081241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).