methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate

C22H38O4Si2 — CID 20700516

IUPACmethyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate
SMILESCOC(=O)/C=C/C/C=C(/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O)[Si](C)(C)C
InChIInChI=1S/C22H38O4Si2/c1-22(2,3)28(8,9)26-18-14-17(20(23)16-18)15-19(27(5,6)7)12-10-11-13-21(24)25-4/h11-14,18H,10,15-16H2,1-9H3/b13-11+,19-12-
InChIKeyCHAVFCQVLNPSJH-KCVQHHRGSA-N
MW422.71 g/mol
LogP5.59
Rot. Bonds8

About methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate

methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate (PubChem CID 20700516) has the molecular formula C22H38O4Si2 and a molecular weight of 422.71 g/mol. Its IUPAC name is methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate
PubChem CID20700516
Molecular FormulaC22H38O4Si2
Molecular Weight422.71 g/mol
Exact Mass422.23
IUPAC Namemethyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate
SMILESCOC(=O)/C=C/C/C=C(/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O)[Si](C)(C)C
InChIInChI=1S/C22H38O4Si2/c1-22(2,3)28(8,9)26-18-14-17(20(23)16-18)15-19(27(5,6)7)12-10-11-13-21(24)25-4/h11-14,18H,10,15-16H2,1-9H3/b13-11+,19-12-
InChIKeyCHAVFCQVLNPSJH-KCVQHHRGSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.71
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?
The IUPAC name of methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate (CID 20700516) is methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate.
What is the SMILES notation for methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?
The canonical SMILES for methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate is COC(=O)/C=C/C/C=C(/CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O)[Si](C)(C)C.
What is the InChIKey of methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?
The InChIKey is CHAVFCQVLNPSJH-KCVQHHRGSA-N. The full InChI is InChI=1S/C22H38O4Si2/c1-22(2,3)28(8,9)26-18-14-17(20(23)16-18)15-19(27(5,6)7)12-10-11-13-21(24)25-4/h11-14,18H,10,15-16H2,1-9H3/b13-11+,19-12-.
What are the key properties of methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate?
methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate has a molecular weight of 422.71 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-trimethylsilylhepta-2,5-dienoate is sourced from PubChem (CID 20700516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).