tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate

C25H48O3Si — CID 138970753

IUPACtert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate
SMILESCCCCC[C@H](CC[C@H](C)/C=C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O3Si/c1-11-12-13-17-22(28-29(9,10)25(6,7)8)20-19-21(2)16-14-15-18-23(26)27-24(3,4)5/h14-16,18,21-22H,11-13,17,19-20H2,1-10H3/b16-14+,18-15+/t21-,22-/m1/s1
InChIKeySHTAMSWFEAQCOX-OKJMELPNSA-N
MW424.74 g/mol
LogP7.83
Rot. Bonds12

About tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate

tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate (PubChem CID 138970753) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate
PubChem CID138970753
Molecular FormulaC25H48O3Si
Molecular Weight424.74 g/mol
Exact Mass424.34
IUPAC Nametert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate
SMILESCCCCC[C@H](CC[C@H](C)/C=C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H48O3Si/c1-11-12-13-17-22(28-29(9,10)25(6,7)8)20-19-21(2)16-14-15-18-23(26)27-24(3,4)5/h14-16,18,21-22H,11-13,17,19-20H2,1-10H3/b16-14+,18-15+/t21-,22-/m1/s1
InChIKeySHTAMSWFEAQCOX-OKJMELPNSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate (CID 138970753) is tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate is CCCCC[C@H](CC[C@H](C)/C=C/C=C/C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate?
The InChIKey is SHTAMSWFEAQCOX-OKJMELPNSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-11-12-13-17-22(28-29(9,10)25(6,7)8)20-19-21(2)16-14-15-18-23(26)27-24(3,4)5/h14-16,18,21-22H,11-13,17,19-20H2,1-10H3/b16-14+,18-15+/t21-,22-/m1/s1.
What are the key properties of tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate?
tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate has a molecular weight of 424.74 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4-dienoate is sourced from PubChem (CID 138970753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).