dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate

C19H32O5Si — CID 102214133

IUPACdimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(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/h11-12H,13-15H2,1-8H3/b12-11+
InChIKeyZBMYSMKJBPMMFQ-VAWYXSNFSA-N
MW368.55 g/mol
LogP3.70
Rot. Bonds8

About dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate

dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate (PubChem CID 102214133) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate
PubChem CID102214133
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Namedimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate
SMILESCC#CCC(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/h11-12H,13-15H2,1-8H3/b12-11+
InChIKeyZBMYSMKJBPMMFQ-VAWYXSNFSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.70
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate (CID 102214133) is dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate is CC#CCC(C/C=C/CO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate?
The InChIKey is ZBMYSMKJBPMMFQ-VAWYXSNFSA-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/h11-12H,13-15H2,1-8H3/b12-11+.
What are the key properties of dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate?
dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate has a molecular weight of 368.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate is sourced from PubChem (CID 102214133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).