ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate

C23H46O3Si — CID 89405894

IUPACethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate
SMILESCCCCCCCCC/C=C/CCC(O[Si](C)(C)CCCC)C(=O)OCC
InChIInChI=1S/C23H46O3Si/c1-6-9-11-12-13-14-15-16-17-18-19-20-22(23(24)25-8-3)26-27(4,5)21-10-7-2/h17-18,22H,6-16,19-21H2,1-5H3/b18-17+
InChIKeyOFXIAWWVHYNYTG-ISLYRVAYSA-N
MW398.70 g/mol
LogP7.42
Rot. Bonds18

About ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate

ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate (PubChem CID 89405894) has the molecular formula C23H46O3Si and a molecular weight of 398.70 g/mol. Its IUPAC name is ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate
PubChem CID89405894
Molecular FormulaC23H46O3Si
Molecular Weight398.70 g/mol
Exact Mass398.32
IUPAC Nameethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate
SMILESCCCCCCCCC/C=C/CCC(O[Si](C)(C)CCCC)C(=O)OCC
InChIInChI=1S/C23H46O3Si/c1-6-9-11-12-13-14-15-16-17-18-19-20-22(23(24)25-8-3)26-27(4,5)21-10-7-2/h17-18,22H,6-16,19-21H2,1-5H3/b18-17+
InChIKeyOFXIAWWVHYNYTG-ISLYRVAYSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.42
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate?
The IUPAC name of ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate (CID 89405894) is ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate.
What is the SMILES notation for ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate?
The canonical SMILES for ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate is CCCCCCCCC/C=C/CCC(O[Si](C)(C)CCCC)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate?
The InChIKey is OFXIAWWVHYNYTG-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H46O3Si/c1-6-9-11-12-13-14-15-16-17-18-19-20-22(23(24)25-8-3)26-27(4,5)21-10-7-2/h17-18,22H,6-16,19-21H2,1-5H3/b18-17+.
What are the key properties of ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate?
ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate has a molecular weight of 398.70 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate is sourced from PubChem (CID 89405894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).