ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate

C15H28O2Si — CID 88892247

IUPACethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate
SMILESCCOC(=O)CC(C)(C)C[C@H](C)C#C[Si](C)(C)C
InChIInChI=1S/C15H28O2Si/c1-8-17-14(16)12-15(3,4)11-13(2)9-10-18(5,6)7/h13H,8,11-12H2,1-7H3/t13-/m1/s1
InChIKeyGVLJHOLGYIXHJM-CYBMUJFWSA-N
MW268.47 g/mol
LogP3.87
Rot. Bonds5

About ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate

ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate (PubChem CID 88892247) has the molecular formula C15H28O2Si and a molecular weight of 268.47 g/mol. Its IUPAC name is ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate.

Molecular Properties

Compound Nameethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate
PubChem CID88892247
Molecular FormulaC15H28O2Si
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Nameethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate
SMILESCCOC(=O)CC(C)(C)C[C@H](C)C#C[Si](C)(C)C
InChIInChI=1S/C15H28O2Si/c1-8-17-14(16)12-15(3,4)11-13(2)9-10-18(5,6)7/h13H,8,11-12H2,1-7H3/t13-/m1/s1
InChIKeyGVLJHOLGYIXHJM-CYBMUJFWSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate?
The IUPAC name of ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate (CID 88892247) is ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate.
What is the SMILES notation for ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate?
The canonical SMILES for ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate is CCOC(=O)CC(C)(C)C[C@H](C)C#C[Si](C)(C)C.
What is the InChIKey of ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate?
The InChIKey is GVLJHOLGYIXHJM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H28O2Si/c1-8-17-14(16)12-15(3,4)11-13(2)9-10-18(5,6)7/h13H,8,11-12H2,1-7H3/t13-/m1/s1.
What are the key properties of ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate?
ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate has a molecular weight of 268.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3,3,5-trimethyl-7-trimethylsilylhept-6-ynoate is sourced from PubChem (CID 88892247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).