dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate

C22H42O7Si — CID 86657189

IUPACdimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
SMILESCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O7Si/c1-9-10-11-12-13-14-17(29-30(7,8)22(2,3)4)20(25)19(24)16(21(26)28-6)15-18(23)27-5/h15,17,19-20,24-25H,9-14H2,1-8H3
InChIKeyOYMAQCVESVXJMF-UHFFFAOYSA-N
MW446.66 g/mol
LogP3.73
Rot. Bonds13

About dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate

dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate (PubChem CID 86657189) has the molecular formula C22H42O7Si and a molecular weight of 446.66 g/mol. Its IUPAC name is dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
PubChem CID86657189
Molecular FormulaC22H42O7Si
Molecular Weight446.66 g/mol
Exact Mass446.27
IUPAC Namedimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate
SMILESCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O7Si/c1-9-10-11-12-13-14-17(29-30(7,8)22(2,3)4)20(25)19(24)16(21(26)28-6)15-18(23)27-5/h15,17,19-20,24-25H,9-14H2,1-8H3
InChIKeyOYMAQCVESVXJMF-UHFFFAOYSA-N
XLogP3.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
The IUPAC name of dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate (CID 86657189) is dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate is CCCCCCCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(=CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
The InChIKey is OYMAQCVESVXJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7Si/c1-9-10-11-12-13-14-17(29-30(7,8)22(2,3)4)20(25)19(24)16(21(26)28-6)15-18(23)27-5/h15,17,19-20,24-25H,9-14H2,1-8H3.
What are the key properties of dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate?
dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate has a molecular weight of 446.66 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxydecyl]but-2-enedioate is sourced from PubChem (CID 86657189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).