[(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate

C23H44O3Si — CID 16725115

IUPAC[(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)[C@H](/C=C/C[Si](C)(C)C)[C@H](C)C(O)/C=C/CCCOC(=O)C(C)(C)C
InChIInChI=1S/C23H44O3Si/c1-18(2)20(14-13-17-27(7,8)9)19(3)21(24)15-11-10-12-16-26-22(25)23(4,5)6/h11,13-15,18-21,24H,10,12,16-17H2,1-9H3/b14-13+,15-11+/t19-,20-,21?/m0/s1
InChIKeyJEEBVHQCTHROGM-XEGJBPCJSA-N
MW396.69 g/mol
LogP6.08
Rot. Bonds11

About [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate

[(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate (PubChem CID 16725115) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate
PubChem CID16725115
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name[(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate
SMILESCC(C)[C@H](/C=C/C[Si](C)(C)C)[C@H](C)C(O)/C=C/CCCOC(=O)C(C)(C)C
InChIInChI=1S/C23H44O3Si/c1-18(2)20(14-13-17-27(7,8)9)19(3)21(24)15-11-10-12-16-26-22(25)23(4,5)6/h11,13-15,18-21,24H,10,12,16-17H2,1-9H3/b14-13+,15-11+/t19-,20-,21?/m0/s1
InChIKeyJEEBVHQCTHROGM-XEGJBPCJSA-N
XLogP6.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.08
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate (CID 16725115) is [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate is CC(C)[C@H](/C=C/C[Si](C)(C)C)[C@H](C)C(O)/C=C/CCCOC(=O)C(C)(C)C.
What is the InChIKey of [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate?
The InChIKey is JEEBVHQCTHROGM-XEGJBPCJSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-18(2)20(14-13-17-27(7,8)9)19(3)21(24)15-11-10-12-16-26-22(25)23(4,5)6/h11,13-15,18-21,24H,10,12,16-17H2,1-9H3/b14-13+,15-11+/t19-,20-,21?/m0/s1.
What are the key properties of [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate?
[(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate has a molecular weight of 396.69 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,7S,8R,9E)-6-hydroxy-7-methyl-8-propan-2-yl-11-trimethylsilylundeca-4,9-dienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 16725115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).