dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate

C30H52O5Si — CID 122233930

IUPACdimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
SMILESC=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C30H52O5Si/c1-13-16-26(35-36(11,12)29(6,7)8)25(5)19-14-18-24(4)20-22-30(27(31)33-9,28(32)34-10)21-15-17-23(2)3/h13,17,19-20,26H,1,14-16,18,21-22H2,2-12H3/b24-20+,25-19+
InChIKeyNGUUEPZTFQMKCA-CLUFGAOGSA-N
MW520.83 g/mol
LogP8.09
Rot. Bonds15

About dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate

dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate (PubChem CID 122233930) has the molecular formula C30H52O5Si and a molecular weight of 520.83 g/mol. Its IUPAC name is dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
PubChem CID122233930
Molecular FormulaC30H52O5Si
Molecular Weight520.83 g/mol
Exact Mass520.36
IUPAC Namedimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
SMILESC=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C30H52O5Si/c1-13-16-26(35-36(11,12)29(6,7)8)25(5)19-14-18-24(4)20-22-30(27(31)33-9,28(32)34-10)21-15-17-23(2)3/h13,17,19-20,26H,1,14-16,18,21-22H2,2-12H3/b24-20+,25-19+
InChIKeyNGUUEPZTFQMKCA-CLUFGAOGSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.83
LogP ≤ 58.09
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
The IUPAC name of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate (CID 122233930) is dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
The canonical SMILES for dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate is C=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CCC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
The InChIKey is NGUUEPZTFQMKCA-CLUFGAOGSA-N. The full InChI is InChI=1S/C30H52O5Si/c1-13-16-26(35-36(11,12)29(6,7)8)25(5)19-14-18-24(4)20-22-30(27(31)33-9,28(32)34-10)21-15-17-23(2)3/h13,17,19-20,26H,1,14-16,18,21-22H2,2-12H3/b24-20+,25-19+.
What are the key properties of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate?
dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate has a molecular weight of 520.83 g/mol, XLogP of 8.09, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate is sourced from PubChem (CID 122233930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).