ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate

C19H33Cl3O5Si — CID 134941175

IUPACethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate
SMILESCCOC(=O)CC(O[Si](C)(C)C(C)(C)C)/C(C)=C\CC(OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H33Cl3O5Si/c1-9-25-17(24)12-15(27-28(7,8)18(4,5)6)13(2)10-11-16(19(20,21)22)26-14(3)23/h10,15-16H,9,11-12H2,1-8H3/b13-10-
InChIKeyUCOBGBWAOODAMK-RAXLEYEMSA-N
MW475.91 g/mol
LogP5.97
Rot. Bonds9

About ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate

ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate (PubChem CID 134941175) has the molecular formula C19H33Cl3O5Si and a molecular weight of 475.91 g/mol. Its IUPAC name is ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate
PubChem CID134941175
Molecular FormulaC19H33Cl3O5Si
Molecular Weight475.91 g/mol
Exact Mass474.12
IUPAC Nameethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate
SMILESCCOC(=O)CC(O[Si](C)(C)C(C)(C)C)/C(C)=C\CC(OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H33Cl3O5Si/c1-9-25-17(24)12-15(27-28(7,8)18(4,5)6)13(2)10-11-16(19(20,21)22)26-14(3)23/h10,15-16H,9,11-12H2,1-8H3/b13-10-
InChIKeyUCOBGBWAOODAMK-RAXLEYEMSA-N
XLogP5.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.91
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate?
The IUPAC name of ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate (CID 134941175) is ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate.
What is the SMILES notation for ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate?
The canonical SMILES for ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate is CCOC(=O)CC(O[Si](C)(C)C(C)(C)C)/C(C)=C\CC(OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate?
The InChIKey is UCOBGBWAOODAMK-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H33Cl3O5Si/c1-9-25-17(24)12-15(27-28(7,8)18(4,5)6)13(2)10-11-16(19(20,21)22)26-14(3)23/h10,15-16H,9,11-12H2,1-8H3/b13-10-.
What are the key properties of ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate?
ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate has a molecular weight of 475.91 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trichloro-4-methyloct-4-enoate is sourced from PubChem (CID 134941175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).