dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate

C21H36O6Si — CID 102076883

IUPACdimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate
SMILESC=CCCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H36O6Si/c1-10-11-14-21(18(23)25-6,19(24)26-7)15-12-13-17(27-16(2)22)28(8,9)20(3,4)5/h10,12-13,17H,1,11,14-15H2,2-9H3/b13-12+/t17-/m1/s1
InChIKeyDCBKAIZHRYKUCX-GZKZCVOOSA-N
MW412.60 g/mol
LogP4.21
Rot. Bonds10

About dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate

dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate (PubChem CID 102076883) has the molecular formula C21H36O6Si and a molecular weight of 412.60 g/mol. Its IUPAC name is dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate
PubChem CID102076883
Molecular FormulaC21H36O6Si
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Namedimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate
SMILESC=CCCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H36O6Si/c1-10-11-14-21(18(23)25-6,19(24)26-7)15-12-13-17(27-16(2)22)28(8,9)20(3,4)5/h10,12-13,17H,1,11,14-15H2,2-9H3/b13-12+/t17-/m1/s1
InChIKeyDCBKAIZHRYKUCX-GZKZCVOOSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
dimethyl 2-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate
CID 122233931
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate
CID 101347390
dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 102314061
dimethyl 2-benzyl-2-[(Z)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
CID 16720526
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
CID 122233939
methyl 3-[2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,2-dimethylpropanoate
CID 178027599

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate (CID 102076883) is dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate is C=CCCC(C/C=C/[C@H](OC(C)=O)[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate?
The InChIKey is DCBKAIZHRYKUCX-GZKZCVOOSA-N. The full InChI is InChI=1S/C21H36O6Si/c1-10-11-14-21(18(23)25-6,19(24)26-7)15-12-13-17(27-16(2)22)28(8,9)20(3,4)5/h10,12-13,17H,1,11,14-15H2,2-9H3/b13-12+/t17-/m1/s1.
What are the key properties of dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate?
dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate has a molecular weight of 412.60 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate is sourced from PubChem (CID 102076883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).