methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate

C21H38O4Si — CID 14805431

IUPACmethyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCOC(=O)CC(=O)CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-17(12-10-14-19(22)15-20(23)24-6)11-9-13-18(2)16-25-26(7,8)21(3,4)5/h12-13H,9-11,14-16H2,1-8H3/b17-12+,18-13+
InChIKeyQQLQAACXGPULTN-PWDIZTEBSA-N
MW382.62 g/mol
LogP5.59
Rot. Bonds11

About methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate

methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate (PubChem CID 14805431) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate
PubChem CID14805431
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCOC(=O)CC(=O)CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O4Si/c1-17(12-10-14-19(22)15-20(23)24-6)11-9-13-18(2)16-25-26(7,8)21(3,4)5/h12-13H,9-11,14-16H2,1-8H3/b17-12+,18-13+
InChIKeyQQLQAACXGPULTN-PWDIZTEBSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The IUPAC name of methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate (CID 14805431) is methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate.
What is the SMILES notation for methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The canonical SMILES for methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate is COC(=O)CC(=O)CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The InChIKey is QQLQAACXGPULTN-PWDIZTEBSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-17(12-10-14-19(22)15-20(23)24-6)11-9-13-18(2)16-25-26(7,8)21(3,4)5/h12-13H,9-11,14-16H2,1-8H3/b17-12+,18-13+.
What are the key properties of methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate?
methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate has a molecular weight of 382.62 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyl-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 14805431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).