[tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate

C26H50O4Si — CID 11316995

IUPAC[tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate
SMILESCCCCC/C=C/[C@H]([C@H](CCCCC)OC(=O)CC)[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-10-13-15-16-18-19-22(23(20-17-14-11-2)29-24(27)12-3)21(4)25(28)30-31(8,9)26(5,6)7/h18-19,21-23H,10-17,20H2,1-9H3/b19-18+/t21-,22-,23-/m0/s1
InChIKeyREDRHRWTJOCIBW-JHHDSSINSA-N
MW454.77 g/mol
LogP7.83
Rot. Bonds15

About [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate

[tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate (PubChem CID 11316995) has the molecular formula C26H50O4Si and a molecular weight of 454.77 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate
PubChem CID11316995
Molecular FormulaC26H50O4Si
Molecular Weight454.77 g/mol
Exact Mass454.35
IUPAC Name[tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate
SMILESCCCCC/C=C/[C@H]([C@H](CCCCC)OC(=O)CC)[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O4Si/c1-10-13-15-16-18-19-22(23(20-17-14-11-2)29-24(27)12-3)21(4)25(28)30-31(8,9)26(5,6)7/h18-19,21-23H,10-17,20H2,1-9H3/b19-18+/t21-,22-,23-/m0/s1
InChIKeyREDRHRWTJOCIBW-JHHDSSINSA-N
XLogP7.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate (CID 11316995) is [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate is CCCCC/C=C/[C@H]([C@H](CCCCC)OC(=O)CC)[C@H](C)C(=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate?
The InChIKey is REDRHRWTJOCIBW-JHHDSSINSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-10-13-15-16-18-19-22(23(20-17-14-11-2)29-24(27)12-3)21(4)25(28)30-31(8,9)26(5,6)7/h18-19,21-23H,10-17,20H2,1-9H3/b19-18+/t21-,22-,23-/m0/s1.
What are the key properties of [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate?
[tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate has a molecular weight of 454.77 g/mol, XLogP of 7.83, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] (E,2S,3S)-2-methyl-3-[(1S)-1-propanoyloxyhexyl]dec-4-enoate is sourced from PubChem (CID 11316995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).