ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate

C19H36O2Si — CID 100947820

IUPACethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate
SMILESCCCCCCC(/C=C/CCCC(=O)OCC)=C\[Si](C)(C)C
InChIInChI=1S/C19H36O2Si/c1-6-8-9-11-14-18(17-22(3,4)5)15-12-10-13-16-19(20)21-7-2/h12,15,17H,6-11,13-14,16H2,1-5H3/b15-12+,18-17+
InChIKeyNCJVOJYFTXHCKS-DQDQKTFQSA-N
MW324.58 g/mol
LogP6.05
Rot. Bonds12

About ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate

ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate (PubChem CID 100947820) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate.

Molecular Properties

Compound Nameethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate
PubChem CID100947820
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Nameethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate
SMILESCCCCCCC(/C=C/CCCC(=O)OCC)=C\[Si](C)(C)C
InChIInChI=1S/C19H36O2Si/c1-6-8-9-11-14-18(17-22(3,4)5)15-12-10-13-16-19(20)21-7-2/h12,15,17H,6-11,13-14,16H2,1-5H3/b15-12+,18-17+
InChIKeyNCJVOJYFTXHCKS-DQDQKTFQSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate?
The IUPAC name of ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate (CID 100947820) is ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate.
What is the SMILES notation for ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate?
The canonical SMILES for ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate is CCCCCCC(/C=C/CCCC(=O)OCC)=C\[Si](C)(C)C.
What is the InChIKey of ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate?
The InChIKey is NCJVOJYFTXHCKS-DQDQKTFQSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-6-8-9-11-14-18(17-22(3,4)5)15-12-10-13-16-19(20)21-7-2/h12,15,17H,6-11,13-14,16H2,1-5H3/b15-12+,18-17+.
What are the key properties of ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate?
ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate has a molecular weight of 324.58 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,7E)-7-(trimethylsilylmethylidene)tridec-5-enoate is sourced from PubChem (CID 100947820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).