dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate

C33H58O5Si — CID 122233933

IUPACdimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate
SMILESC=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CC/C=C(\C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C33H58O5Si/c1-15-18-28(38-39(13,14)32(8,9)10)26(3)20-16-19-25(2)22-24-33(29(34)36-11,30(35)37-12)23-17-21-27(4)31(5,6)7/h15,20-22,28H,1,16-19,23-24H2,2-14H3/b25-22+,26-20+,27-21+
InChIKeyJXFJSXMWNMTNFP-UBACCCJVSA-N
MW562.91 g/mol
LogP9.12
Rot. Bonds15

About dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate

dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate (PubChem CID 122233933) has the molecular formula C33H58O5Si and a molecular weight of 562.91 g/mol. Its IUPAC name is dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate
PubChem CID122233933
Molecular FormulaC33H58O5Si
Molecular Weight562.91 g/mol
Exact Mass562.41
IUPAC Namedimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate
SMILESC=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CC/C=C(\C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C33H58O5Si/c1-15-18-28(38-39(13,14)32(8,9)10)26(3)20-16-19-25(2)22-24-33(29(34)36-11,30(35)37-12)23-17-21-27(4)31(5,6)7/h15,20-22,28H,1,16-19,23-24H2,2-14H3/b25-22+,26-20+,27-21+
InChIKeyJXFJSXMWNMTNFP-UBACCCJVSA-N
XLogP9.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.91
LogP ≤ 59.12
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-[(E)-4,5,5-trimethylhex-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-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate (CID 122233933) is dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-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-[(E)-4,5,5-trimethylhex-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-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate is C=CCC(O[Si](C)(C)C(C)(C)C)/C(C)=C/CC/C(C)=C/CC(CC/C=C(\C)C(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-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate?
The InChIKey is JXFJSXMWNMTNFP-UBACCCJVSA-N. The full InChI is InChI=1S/C33H58O5Si/c1-15-18-28(38-39(13,14)32(8,9)10)26(3)20-16-19-25(2)22-24-33(29(34)36-11,30(35)37-12)23-17-21-27(4)31(5,6)7/h15,20-22,28H,1,16-19,23-24H2,2-14H3/b25-22+,26-20+,27-21+.
What are the key properties of dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate?
dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate has a molecular weight of 562.91 g/mol, XLogP of 9.12, 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-[(E)-4,5,5-trimethylhex-3-enyl]propanedioate is sourced from PubChem (CID 122233933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).