ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate

C19H36O4Si — CID 135068798

IUPACethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1/CCCC(C(C)(C)OO[Si](CC)(CC)CC)C1
InChIInChI=1S/C19H36O4Si/c1-7-21-18(20)15-16-12-11-13-17(14-16)19(5,6)22-23-24(8-2,9-3)10-4/h15,17H,7-14H2,1-6H3/b16-15-
InChIKeyMGISGHMUILQINQ-NXVVXOECSA-N
MW356.58 g/mol
LogP5.40
Rot. Bonds9

About ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate

ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate (PubChem CID 135068798) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate
PubChem CID135068798
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Nameethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate
SMILESCCOC(=O)/C=C1/CCCC(C(C)(C)OO[Si](CC)(CC)CC)C1
InChIInChI=1S/C19H36O4Si/c1-7-21-18(20)15-16-12-11-13-17(14-16)19(5,6)22-23-24(8-2,9-3)10-4/h15,17H,7-14H2,1-6H3/b16-15-
InChIKeyMGISGHMUILQINQ-NXVVXOECSA-N
XLogP5.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.40
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 88465472
3-[2-[(1R,2R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethylcyclohexyl]ethyl]-2H-furan-5-one
CID 76323216
ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 14851417
ethyl (E)-3-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]prop-2-enoate
CID 15298242
methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate
CID 100991017
ethyl (2Z)-2-[3-(2-hydroperoxypropan-2-yl)cyclohexylidene]acetate
CID 134882485
methyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-cyclohexyl-3-methylpent-2-enoate
CID 134943935
ethyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
CID 135005485
(2R)-2-[(1S,2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylheptyl]-2,3-dihydropyran-6-one
CID 135016412
ethyl (Z,4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexylbut-2-enoate
CID 135077408
butyl (2E,4E)-7-cyclohexyl-5-methyl-7-tri(propan-2-yl)silyloxyhepta-2,4-dienoate
CID 138965235
2-Butenoic acid, 4-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, methyl ester, (1alpha(E),2beta)-
CID 6442545

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate (CID 135068798) is ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate is CCOC(=O)/C=C1/CCCC(C(C)(C)OO[Si](CC)(CC)CC)C1.
What is the InChIKey of ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate?
The InChIKey is MGISGHMUILQINQ-NXVVXOECSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-7-21-18(20)15-16-12-11-13-17(14-16)19(5,6)22-23-24(8-2,9-3)10-4/h15,17H,7-14H2,1-6H3/b16-15-.
What are the key properties of ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate?
ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate has a molecular weight of 356.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[3-(2-triethylsilylperoxypropan-2-yl)cyclohexylidene]acetate is sourced from PubChem (CID 135068798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).