ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate

C26H40O5Si — CID 123651815

IUPACditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C#Cc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40O5Si/c1-24(2,3)30-22(27)21(23(28)31-25(4,5)6)17-16-19-12-14-20(15-13-19)18-29-32(10,11)26(7,8)9/h12-15,21H,18H2,1-11H3
InChIKeyOSLNBJKVPJEOKX-UHFFFAOYSA-N
MW460.69 g/mol
LogP5.86
Rot. Bonds5

About ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate

ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate (PubChem CID 123651815) has the molecular formula C26H40O5Si and a molecular weight of 460.69 g/mol. Its IUPAC name is ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate
PubChem CID123651815
Molecular FormulaC26H40O5Si
Molecular Weight460.69 g/mol
Exact Mass460.26
IUPAC Nameditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C#Cc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H40O5Si/c1-24(2,3)30-22(27)21(23(28)31-25(4,5)6)17-16-19-12-14-20(15-13-19)18-29-32(10,11)26(7,8)9/h12-15,21H,18H2,1-11H3
InChIKeyOSLNBJKVPJEOKX-UHFFFAOYSA-N
XLogP5.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 55.86
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate?
The IUPAC name of ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate (CID 123651815) is ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate is CC(C)(C)OC(=O)C(C#Cc1ccc(CO[Si](C)(C)C(C)(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate?
The InChIKey is OSLNBJKVPJEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5Si/c1-24(2,3)30-22(27)21(23(28)31-25(4,5)6)17-16-19-12-14-20(15-13-19)18-29-32(10,11)26(7,8)9/h12-15,21H,18H2,1-11H3.
What are the key properties of ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate?
ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate has a molecular weight of 460.69 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate is sourced from PubChem (CID 123651815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).