ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate

C15H28O2Si — CID 164685523

IUPACethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate
SMILESCCOC(=O)[C@H](C)C(=C=CC(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C15H28O2Si/c1-9-17-14(16)12(2)13(18(6,7)8)10-11-15(3,4)5/h11-12H,9H2,1-8H3/t10?,12-/m1/s1
InChIKeyJXZJVSYQASUHHE-TVKKRMFBSA-N
MW268.47 g/mol
LogP4.19
Rot. Bonds4

About ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate

ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate (PubChem CID 164685523) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate
PubChem CID164685523
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Nameethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate
SMILESCCOC(=O)[C@H](C)C(=C=CC(C)(C)C)[Si](C)(C)C
InChIInChI=1S/C15H28O2Si/c1-9-17-14(16)12(2)13(18(6,7)8)10-11-15(3,4)5/h11-12H,9H2,1-8H3/t10?,12-/m1/s1
InChIKeyJXZJVSYQASUHHE-TVKKRMFBSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate?
The IUPAC name of ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate (CID 164685523) is ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate.
What is the SMILES notation for ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate?
The canonical SMILES for ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate is CCOC(=O)[C@H](C)C(=C=CC(C)(C)C)[Si](C)(C)C.
What is the InChIKey of ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate?
The InChIKey is JXZJVSYQASUHHE-TVKKRMFBSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-9-17-14(16)12(2)13(18(6,7)8)10-11-15(3,4)5/h11-12H,9H2,1-8H3/t10?,12-/m1/s1.
What are the key properties of ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate?
ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate has a molecular weight of 268.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,6,6-trimethyl-3-trimethylsilylhepta-3,4-dienoate is sourced from PubChem (CID 164685523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).