ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate

C21H32O2Si — CID 58461639

IUPACethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
SMILESCCOC(=O)CCC[C@H](C)C#C/C=C/C=C/CCC#C[Si](C)(C)C
InChIInChI=1S/C21H32O2Si/c1-6-23-21(22)18-15-17-20(2)16-13-11-9-7-8-10-12-14-19-24(3,4)5/h7-9,11,20H,6,10,12,15,17-18H2,1-5H3/b8-7+,11-9+/t20-/m1/s1
InChIKeyDXJBUPSLZRHKCC-CVWKKNFXSA-N
MW344.57 g/mol
LogP5.13
Rot. Bonds8

About ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate

ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate (PubChem CID 58461639) has the molecular formula C21H32O2Si and a molecular weight of 344.57 g/mol. Its IUPAC name is ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate.

Molecular Properties

Compound Nameethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
PubChem CID58461639
Molecular FormulaC21H32O2Si
Molecular Weight344.57 g/mol
Exact Mass344.22
IUPAC Nameethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate
SMILESCCOC(=O)CCC[C@H](C)C#C/C=C/C=C/CCC#C[Si](C)(C)C
InChIInChI=1S/C21H32O2Si/c1-6-23-21(22)18-15-17-20(2)16-13-11-9-7-8-10-12-14-19-24(3,4)5/h7-9,11,20H,6,10,12,15,17-18H2,1-5H3/b8-7+,11-9+/t20-/m1/s1
InChIKeyDXJBUPSLZRHKCC-CVWKKNFXSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.57
LogP ≤ 55.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
The IUPAC name of ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate (CID 58461639) is ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate.
What is the SMILES notation for ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
The canonical SMILES for ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate is CCOC(=O)CCC[C@H](C)C#C/C=C/C=C/CCC#C[Si](C)(C)C.
What is the InChIKey of ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
The InChIKey is DXJBUPSLZRHKCC-CVWKKNFXSA-N. The full InChI is InChI=1S/C21H32O2Si/c1-6-23-21(22)18-15-17-20(2)16-13-11-9-7-8-10-12-14-19-24(3,4)5/h7-9,11,20H,6,10,12,15,17-18H2,1-5H3/b8-7+,11-9+/t20-/m1/s1.
What are the key properties of ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate?
ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate has a molecular weight of 344.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8E,10E)-5-methyl-15-trimethylsilylpentadeca-8,10-dien-6,14-diynoate is sourced from PubChem (CID 58461639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).