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

C21H42O3Si — CID 89405883

IUPACethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate
SMILESCCCCCCC/C=C/CCC(O[Si](C)(C)CCCC)C(=O)OCC
InChIInChI=1S/C21H42O3Si/c1-6-9-11-12-13-14-15-16-17-18-20(21(22)23-8-3)24-25(4,5)19-10-7-2/h15-16,20H,6-14,17-19H2,1-5H3/b16-15+
InChIKeyVLPBFDPTPXTKDK-FOCLMDBBSA-N
MW370.65 g/mol
LogP6.64
Rot. Bonds16

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

ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate (PubChem CID 89405883) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate
PubChem CID89405883
Molecular FormulaC21H42O3Si
Molecular Weight370.65 g/mol
Exact Mass370.29
IUPAC Nameethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate
SMILESCCCCCCC/C=C/CCC(O[Si](C)(C)CCCC)C(=O)OCC
InChIInChI=1S/C21H42O3Si/c1-6-9-11-12-13-14-15-16-17-18-20(21(22)23-8-3)24-25(4,5)19-10-7-2/h15-16,20H,6-14,17-19H2,1-5H3/b16-15+
InChIKeyVLPBFDPTPXTKDK-FOCLMDBBSA-N
XLogP6.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 56.64
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]oxytridec-5-enoate?
The IUPAC name of ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate (CID 89405883) is ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate.
What is the SMILES notation for ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate?
The canonical SMILES for ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate is CCCCCCC/C=C/CCC(O[Si](C)(C)CCCC)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate?
The InChIKey is VLPBFDPTPXTKDK-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-6-9-11-12-13-14-15-16-17-18-20(21(22)23-8-3)24-25(4,5)19-10-7-2/h15-16,20H,6-14,17-19H2,1-5H3/b16-15+.
What are the key properties of ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate?
ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate has a molecular weight of 370.65 g/mol, XLogP of 6.64, 16 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]oxytridec-5-enoate is sourced from PubChem (CID 89405883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).