ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate

C20H36O4Si — CID 54521569

IUPACethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O4Si/c1-7-23-19(22)13-11-9-8-10-12-16-14-17(21)15-18(16)24-25(5,6)20(2,3)4/h14,18H,7-13,15H2,1-6H3
InChIKeyYQEVJPLWQCBPFV-UHFFFAOYSA-N
MW368.59 g/mol
LogP5.18
Rot. Bonds10

About ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate

ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate (PubChem CID 54521569) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate
PubChem CID54521569
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Nameethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O4Si/c1-7-23-19(22)13-11-9-8-10-12-16-14-17(21)15-18(16)24-25(5,6)20(2,3)4/h14,18H,7-13,15H2,1-6H3
InChIKeyYQEVJPLWQCBPFV-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.59
LogP ≤ 55.18
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate (CID 54521569) is ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate is CCOC(=O)CCCCCCC1=CC(=O)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate?
The InChIKey is YQEVJPLWQCBPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-7-23-19(22)13-11-9-8-10-12-16-14-17(21)15-18(16)24-25(5,6)20(2,3)4/h14,18H,7-13,15H2,1-6H3.
What are the key properties of ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate?
ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate has a molecular weight of 368.59 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 54521569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).