ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate

C12H20O4Si — CID 21075675

IUPACethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate
SMILESCCOC(=O)CC(=O)CC(O)C#C[Si](C)(C)C
InChIInChI=1S/C12H20O4Si/c1-5-16-12(15)9-11(14)8-10(13)6-7-17(2,3)4/h10,13H,5,8-9H2,1-4H3
InChIKeyTZRIHFZKMRHLGP-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.14
Rot. Bonds5

About ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate

ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate (PubChem CID 21075675) has the molecular formula C12H20O4Si and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate
PubChem CID21075675
Molecular FormulaC12H20O4Si
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Nameethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate
SMILESCCOC(=O)CC(=O)CC(O)C#C[Si](C)(C)C
InChIInChI=1S/C12H20O4Si/c1-5-16-12(15)9-11(14)8-10(13)6-7-17(2,3)4/h10,13H,5,8-9H2,1-4H3
InChIKeyTZRIHFZKMRHLGP-UHFFFAOYSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate?
The IUPAC name of ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate (CID 21075675) is ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate.
What is the SMILES notation for ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate?
The canonical SMILES for ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate is CCOC(=O)CC(=O)CC(O)C#C[Si](C)(C)C.
What is the InChIKey of ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate?
The InChIKey is TZRIHFZKMRHLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4Si/c1-5-16-12(15)9-11(14)8-10(13)6-7-17(2,3)4/h10,13H,5,8-9H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate?
ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate has a molecular weight of 256.37 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-oxo-7-trimethylsilylhept-6-ynoate is sourced from PubChem (CID 21075675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).