3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate

C20H36O6Si — CID 101358007

IUPAC3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate
SMILESCC[Si](CC)(CC)/C(=C/COC(C)=O)CC(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-9-27(10-2,11-3)16(12-13-25-15(4)21)14-17(18(22)24-8)19(23)26-20(5,6)7/h12,17H,9-11,13-14H2,1-8H3/b16-12+
InChIKeyCKEYBFDOBVXWOA-FOWTUZBSSA-N
MW400.59 g/mol
LogP4.04
Rot. Bonds10

About 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate (PubChem CID 101358007) has the molecular formula C20H36O6Si and a molecular weight of 400.59 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate
PubChem CID101358007
Molecular FormulaC20H36O6Si
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate
SMILESCC[Si](CC)(CC)/C(=C/COC(C)=O)CC(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-9-27(10-2,11-3)16(12-13-25-15(4)21)14-17(18(22)24-8)19(23)26-20(5,6)7/h12,17H,9-11,13-14H2,1-8H3/b16-12+
InChIKeyCKEYBFDOBVXWOA-FOWTUZBSSA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-4-acetyloxy-2-[tert-butyl(dimethyl)silyl]but-2-enyl]propanedioate
CID 10959295
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
CID 174531674
[(Z)-3-methoxybut-2-enyl] acetate
CID 135086169
3-O-tert-butyl 1-O-methyl 2-[[(2R,3R)-3-formyl-2-triethylsilyloxiran-2-yl]methyl]propanedioate
CID 101358012
dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
ditert-butyl methyl methanetricarboxylate
CID 45278404
ethyl (Z)-2-acetyl-6-acetyloxy-4-cyclopropylhex-4-enoate
CID 102491157
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate (CID 101358007) is 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate is CC[Si](CC)(CC)/C(=C/COC(C)=O)CC(C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate?
The InChIKey is CKEYBFDOBVXWOA-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H36O6Si/c1-9-27(10-2,11-3)16(12-13-25-15(4)21)14-17(18(22)24-8)19(23)26-20(5,6)7/h12,17H,9-11,13-14H2,1-8H3/b16-12+.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate?
3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate has a molecular weight of 400.59 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-[(E)-4-acetyloxy-2-triethylsilylbut-2-enyl]propanedioate is sourced from PubChem (CID 101358007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).