dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate

C21H34O5Si — CID 135047977

IUPACdimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(CC#CCO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H34O5Si/c1-9-10-11-12-15-21(18(22)24-5,19(23)25-6)16-13-14-17-26-27(7,8)20(2,3)4/h9-12H,15-17H2,1-8H3/b10-9+,12-11+
InChIKeyRSUWFJBWDAAPKZ-HULFFUFUSA-N
MW394.58 g/mol
LogP4.26
Rot. Bonds8

About dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate

dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (PubChem CID 135047977) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
PubChem CID135047977
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Namedimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
SMILESC/C=C/C=C/CC(CC#CCO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H34O5Si/c1-9-10-11-12-15-21(18(22)24-5,19(23)25-6)16-13-14-17-26-27(7,8)20(2,3)4/h9-12H,15-17H2,1-8H3/b10-9+,12-11+
InChIKeyRSUWFJBWDAAPKZ-HULFFUFUSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.26
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': 'polyene', '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-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate (CID 135047977) is dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate is C/C=C/C=C/CC(CC#CCO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
The InChIKey is RSUWFJBWDAAPKZ-HULFFUFUSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-9-10-11-12-15-21(18(22)24-5,19(23)25-6)16-13-14-17-26-27(7,8)20(2,3)4/h9-12H,15-17H2,1-8H3/b10-9+,12-11+.
What are the key properties of dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate?
dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate has a molecular weight of 394.58 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate is sourced from PubChem (CID 135047977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).