2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid

C12H18O5Si — CID 67705738

IUPAC2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C12H18O5Si/c1-16-12(15)8-6-5-7-9(10(8)11(13)14)17-18(2,3)4/h5,7,9H,6H2,1-4H3,(H,13,14)
InChIKeyLMFJGWLWFBJMTF-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.72
Rot. Bonds4

About 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid

2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 67705738) has the molecular formula C12H18O5Si and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid
PubChem CID67705738
Molecular FormulaC12H18O5Si
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C12H18O5Si/c1-16-12(15)8-6-5-7-9(10(8)11(13)14)17-18(2,3)4/h5,7,9H,6H2,1-4H3,(H,13,14)
InChIKeyLMFJGWLWFBJMTF-UHFFFAOYSA-N
XLogP1.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid (CID 67705738) is 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid is COC(=O)C1=C(C(=O)O)C(O[Si](C)(C)C)C=CC1.
What is the InChIKey of 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is LMFJGWLWFBJMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5Si/c1-16-12(15)8-6-5-7-9(10(8)11(13)14)17-18(2,3)4/h5,7,9H,6H2,1-4H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid?
2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 270.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-6-trimethylsilyloxycyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 67705738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).