ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate

C16H30O4Si — CID 15480388

IUPACethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate
SMILESCCOC(=O)C#CCC(C)(O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O4Si/c1-8-19-14(17)10-9-11-16(5,18)12-13-20-21(6,7)15(2,3)4/h18H,8,11-13H2,1-7H3
InChIKeyJEDALHRSOJUTLJ-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.11
Rot. Bonds6

About ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate

ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate (PubChem CID 15480388) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate.

Molecular Properties

Compound Nameethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate
PubChem CID15480388
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Nameethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate
SMILESCCOC(=O)C#CCC(C)(O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O4Si/c1-8-19-14(17)10-9-11-16(5,18)12-13-20-21(6,7)15(2,3)4/h18H,8,11-13H2,1-7H3
InChIKeyJEDALHRSOJUTLJ-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate?
The IUPAC name of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate (CID 15480388) is ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate.
What is the SMILES notation for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate?
The canonical SMILES for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate is CCOC(=O)C#CCC(C)(O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate?
The InChIKey is JEDALHRSOJUTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-8-19-14(17)10-9-11-16(5,18)12-13-20-21(6,7)15(2,3)4/h18H,8,11-13H2,1-7H3.
What are the key properties of ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate?
ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate has a molecular weight of 314.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-methylhept-2-ynoate is sourced from PubChem (CID 15480388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).