[(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate

C22H40O4Si — CID 24898210

IUPAC[(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate
SMILESC=C(/C=C(\C)[C@@](C)(CC=O)O[Si](CC)(CC)CC)C[C@@H](C)CCOC(C)=O
InChIInChI=1S/C22H40O4Si/c1-9-27(10-2,11-3)26-22(8,13-14-23)20(6)17-19(5)16-18(4)12-15-25-21(7)24/h14,17-18H,5,9-13,15-16H2,1-4,6-8H3/b20-17+/t18-,22+/m0/s1
InChIKeyXCOPGPQGPPWTSE-WADGHTFFSA-N
MW396.64 g/mol
LogP5.84
Rot. Bonds14

About [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate

[(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate (PubChem CID 24898210) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate.

Molecular Properties

Compound Name[(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate
PubChem CID24898210
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name[(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate
SMILESC=C(/C=C(\C)[C@@](C)(CC=O)O[Si](CC)(CC)CC)C[C@@H](C)CCOC(C)=O
InChIInChI=1S/C22H40O4Si/c1-9-27(10-2,11-3)26-22(8,13-14-23)20(6)17-19(5)16-18(4)12-15-25-21(7)24/h14,17-18H,5,9-13,15-16H2,1-4,6-8H3/b20-17+/t18-,22+/m0/s1
InChIKeyXCOPGPQGPPWTSE-WADGHTFFSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate?
The IUPAC name of [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate (CID 24898210) is [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate.
What is the SMILES notation for [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate?
The canonical SMILES for [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate is C=C(/C=C(\C)[C@@](C)(CC=O)O[Si](CC)(CC)CC)C[C@@H](C)CCOC(C)=O.
What is the InChIKey of [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate?
The InChIKey is XCOPGPQGPPWTSE-WADGHTFFSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-9-27(10-2,11-3)26-22(8,13-14-23)20(6)17-19(5)16-18(4)12-15-25-21(7)24/h14,17-18H,5,9-13,15-16H2,1-4,6-8H3/b20-17+/t18-,22+/m0/s1.
What are the key properties of [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate?
[(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate has a molecular weight of 396.64 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,8R)-3,7,8-trimethyl-5-methylidene-10-oxo-8-triethylsilyloxydec-6-enyl] acetate is sourced from PubChem (CID 24898210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).