propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

C21H36O4Si — CID 67226162

IUPACpropan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C21H36O4Si/c1-16(2)24-20(23)13-11-9-8-10-12-17-14-18(15-19(17)22)25-26(6,7)21(3,4)5/h8,10,14,16,18H,9,11-13,15H2,1-7H3
InChIKeySECORWWIPDMVOT-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.34
Rot. Bonds9

About propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 67226162) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
PubChem CID67226162
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Namepropan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
SMILESCC(C)OC(=O)CCCC=CCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C21H36O4Si/c1-16(2)24-20(23)13-11-9-8-10-12-17-14-18(15-19(17)22)25-26(6,7)21(3,4)5/h8,10,14,16,18H,9,11-13,15H2,1-7H3
InChIKeySECORWWIPDMVOT-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.34
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 propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The IUPAC name of propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (CID 67226162) is propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.
What is the SMILES notation for propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The canonical SMILES for propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is CC(C)OC(=O)CCCC=CCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
The InChIKey is SECORWWIPDMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-16(2)24-20(23)13-11-9-8-10-12-17-14-18(15-19(17)22)25-26(6,7)21(3,4)5/h8,10,14,16,18H,9,11-13,15H2,1-7H3.
What are the key properties of propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?
propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 380.60 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 67226162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).