methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

C19H32O4Si — CID 54003117

IUPACmethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C19H32O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h7,9,13,16H,8,10-12,14H2,1-6H3
InChIKeyKMZNNYCERSPGGM-UHFFFAOYSA-N
MW352.55 g/mol
LogP4.57
Rot. Bonds8

About methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 54003117) has the molecular formula C19H32O4Si and a molecular weight of 352.55 g/mol. Its IUPAC name is methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID54003117
Molecular FormulaC19H32O4Si
Molecular Weight352.55 g/mol
Exact Mass352.21
IUPAC Namemethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCOC(=O)CCCC=CCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C19H32O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h7,9,13,16H,8,10-12,14H2,1-6H3
InChIKeyKMZNNYCERSPGGM-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (CID 54003117) is methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is COC(=O)CCCC=CCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is KMZNNYCERSPGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4Si/c1-19(2,3)24(5,6)23-16-13-15(17(20)14-16)11-9-7-8-10-12-18(21)22-4/h7,9,13,16H,8,10-12,14H2,1-6H3.
What are the key properties of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 352.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 54003117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).