methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate

C20H36O5Si — CID 70262120

IUPACmethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C/C=C/CC1(C(=O)OC)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C20H36O5Si/c1-19(2,3)26(6,7)25-16-11-14-20(15-12-16,18(22)24-5)13-9-8-10-17(21)23-4/h8-9,16H,10-15H2,1-7H3/b9-8+
InChIKeyVEGMQMOHBNHWBR-CMDGGOBGSA-N
MW384.59 g/mol
LogP4.62
Rot. Bonds7

About methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate

methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate (PubChem CID 70262120) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
PubChem CID70262120
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C/C=C/CC1(C(=O)OC)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C20H36O5Si/c1-19(2,3)26(6,7)25-16-11-14-20(15-12-16,18(22)24-5)13-9-8-10-17(21)23-4/h8-9,16H,10-15H2,1-7H3/b9-8+
InChIKeyVEGMQMOHBNHWBR-CMDGGOBGSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate (CID 70262120) is methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate is COC(=O)C/C=C/CC1(C(=O)OC)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate?
The InChIKey is VEGMQMOHBNHWBR-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-19(2,3)26(6,7)25-16-11-14-20(15-12-16,18(22)24-5)13-9-8-10-17(21)23-4/h8-9,16H,10-15H2,1-7H3/b9-8+.
What are the key properties of methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate?
methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate has a molecular weight of 384.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70262120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).