6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate

C15H28O4Si — CID 134916338

IUPAC6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate
SMILESCCCCOC(=O)CC/C(=C/C(=O)OCC)[Si](C)(C)C
InChIInChI=1S/C15H28O4Si/c1-6-8-11-19-14(16)10-9-13(20(3,4)5)12-15(17)18-7-2/h12H,6-11H2,1-5H3/b13-12-
InChIKeyVQCNOSDTJPWJHC-SEYXRHQNSA-N
MW300.47 g/mol
LogP3.48
Rot. Bonds9

About 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate

6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate (PubChem CID 134916338) has the molecular formula C15H28O4Si and a molecular weight of 300.47 g/mol. Its IUPAC name is 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate.

Molecular Properties

Compound Name6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate
PubChem CID134916338
Molecular FormulaC15H28O4Si
Molecular Weight300.47 g/mol
Exact Mass300.18
IUPAC Name6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate
SMILESCCCCOC(=O)CC/C(=C/C(=O)OCC)[Si](C)(C)C
InChIInChI=1S/C15H28O4Si/c1-6-8-11-19-14(16)10-9-13(20(3,4)5)12-15(17)18-7-2/h12H,6-11H2,1-5H3/b13-12-
InChIKeyVQCNOSDTJPWJHC-SEYXRHQNSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate?
The IUPAC name of 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate (CID 134916338) is 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate.
What is the SMILES notation for 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate?
The canonical SMILES for 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate is CCCCOC(=O)CC/C(=C/C(=O)OCC)[Si](C)(C)C.
What is the InChIKey of 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate?
The InChIKey is VQCNOSDTJPWJHC-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H28O4Si/c1-6-8-11-19-14(16)10-9-13(20(3,4)5)12-15(17)18-7-2/h12H,6-11H2,1-5H3/b13-12-.
What are the key properties of 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate?
6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate has a molecular weight of 300.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-butyl 1-O-ethyl (Z)-3-trimethylsilylhex-2-enedioate is sourced from PubChem (CID 134916338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).