ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate

C12H22O4Si — CID 21075674

IUPACethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate
SMILESCCOC(=O)CC(O)CC(O)C#C[Si](C)(C)C
InChIInChI=1S/C12H22O4Si/c1-5-16-12(15)9-11(14)8-10(13)6-7-17(2,3)4/h10-11,13-14H,5,8-9H2,1-4H3
InChIKeyPAPLDDVAHOTODD-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.93
Rot. Bonds5

About ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate

ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate (PubChem CID 21075674) has the molecular formula C12H22O4Si and a molecular weight of 258.39 g/mol. Its IUPAC name is ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate.

Molecular Properties

Compound Nameethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate
PubChem CID21075674
Molecular FormulaC12H22O4Si
Molecular Weight258.39 g/mol
Exact Mass258.13
IUPAC Nameethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate
SMILESCCOC(=O)CC(O)CC(O)C#C[Si](C)(C)C
InChIInChI=1S/C12H22O4Si/c1-5-16-12(15)9-11(14)8-10(13)6-7-17(2,3)4/h10-11,13-14H,5,8-9H2,1-4H3
InChIKeyPAPLDDVAHOTODD-UHFFFAOYSA-N
XLogP0.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate?
The IUPAC name of ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate (CID 21075674) is ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate.
What is the SMILES notation for ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate?
The canonical SMILES for ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate is CCOC(=O)CC(O)CC(O)C#C[Si](C)(C)C.
What is the InChIKey of ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate?
The InChIKey is PAPLDDVAHOTODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4Si/c1-5-16-12(15)9-11(14)8-10(13)6-7-17(2,3)4/h10-11,13-14H,5,8-9H2,1-4H3.
What are the key properties of ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate?
ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate has a molecular weight of 258.39 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dihydroxy-7-trimethylsilylhept-6-ynoate is sourced from PubChem (CID 21075674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).