butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate

C22H40O4Si — CID 22987292

IUPACbutyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C22H40O4Si/c1-7-8-17-25-21(24)14-12-10-9-11-13-18-19(23)15-16-20(18)26-27(5,6)22(2,3)4/h7-17H2,1-6H3
InChIKeyZIGQWJJUYJZXKS-UHFFFAOYSA-N
MW396.64 g/mol
LogP6.31
Rot. Bonds12

About butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate

butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 22987292) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
PubChem CID22987292
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Namebutyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C22H40O4Si/c1-7-8-17-25-21(24)14-12-10-9-11-13-18-19(23)15-16-20(18)26-27(5,6)22(2,3)4/h7-17H2,1-6H3
InChIKeyZIGQWJJUYJZXKS-UHFFFAOYSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 56.31
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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Related Compounds

Tert-butyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]acetate
CID 132594626
Methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate
CID 101491500
Ethyl 16-methyl-9-oxo-16-(trimethylsiloxy)prost-8(12)-en-13-yn-1-oate
CID 129757281
Ethyl 2-[2-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]acetate
CID 132594625
Methyl 6-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-2-methylhexanoate
CID 19607077
7-(5-Oxo-2-triethylsilyloxycyclopenten-1-yl)heptanoic acid
CID 19790443
Ethyl 2-ethoxy-5-oxocyclopent 1-eneheptanoate
CID 21569671
Methyl 7-[2-[butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 21662411
Methyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 22987291
Methyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopenten-1-yl]heptanoate
CID 53714734
Ethyl 7-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclopenten-1-yl]heptanoate
CID 54521569
Methyl 7-(5-oxo-2-triethylsilyloxycyclopenten-1-yl)heptanoate
CID 67791415

Frequently Asked Questions

What is the IUPAC name of butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate (CID 22987292) is butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate is CCCCOC(=O)CCCCCCC1=C(O[Si](C)(C)C(C)(C)C)CCC1=O.
What is the InChIKey of butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is ZIGQWJJUYJZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-7-8-17-25-21(24)14-12-10-9-11-13-18-19(23)15-16-20(18)26-27(5,6)22(2,3)4/h7-17H2,1-6H3.
What are the key properties of butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 396.64 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 22987292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).