dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate

C19H32O5Si — CID 11326122

IUPACdimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
SMILESC=C/C=C/C(C/C=C/CO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H32O5Si/c1-9-10-13-19(16(20)22-5,17(21)23-6)14-11-12-15-24-25(7,8)18(2,3)4/h9-13H,1,14-15H2,2-8H3/b12-11+,13-10+
InChIKeySSZOHUCYUZLAEP-JASOSIDASA-N
MW368.55 g/mol
LogP4.03
Rot. Bonds9

About dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate

dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate (PubChem CID 11326122) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
PubChem CID11326122
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Namedimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate
SMILESC=C/C=C/C(C/C=C/CO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C19H32O5Si/c1-9-10-13-19(16(20)22-5,17(21)23-6)14-11-12-15-24-25(7,8)18(2,3)4/h9-13H,1,14-15H2,2-8H3/b12-11+,13-10+
InChIKeySSZOHUCYUZLAEP-JASOSIDASA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.03
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate (CID 11326122) is dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate is C=C/C=C/C(C/C=C/CO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
The InChIKey is SSZOHUCYUZLAEP-JASOSIDASA-N. The full InChI is InChI=1S/C19H32O5Si/c1-9-10-13-19(16(20)22-5,17(21)23-6)14-11-12-15-24-25(7,8)18(2,3)4/h9-13H,1,14-15H2,2-8H3/b12-11+,13-10+.
What are the key properties of dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate?
dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate has a molecular weight of 368.55 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E)-buta-1,3-dienyl]-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]propanedioate is sourced from PubChem (CID 11326122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).