tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate

C14H18O9 — CID 574938

IUPACtetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(C(=O)OC)CC(C(=O)OC)C1=O
InChIInChI=1S/C14H18O9/c1-20-10(16)7-5-14(12(18)22-3,13(19)23-4)6-8(9(7)15)11(17)21-2/h7-8H,5-6H2,1-4H3
InChIKeyPKLGZQMGMFEZBF-UHFFFAOYSA-N
MW330.29 g/mol
LogP-0.74
Rot. Bonds4

About tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate

tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate (PubChem CID 574938) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
PubChem CID574938
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Nametetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
SMILESCOC(=O)C1CC(C(=O)OC)(C(=O)OC)CC(C(=O)OC)C1=O
InChIInChI=1S/C14H18O9/c1-20-10(16)7-5-14(12(18)22-3,13(19)23-4)6-8(9(7)15)11(17)21-2/h7-8H,5-6H2,1-4H3
InChIKeyPKLGZQMGMFEZBF-UHFFFAOYSA-N
XLogP-0.74
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate?
The IUPAC name of tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate (CID 574938) is tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate?
The canonical SMILES for tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate is COC(=O)C1CC(C(=O)OC)(C(=O)OC)CC(C(=O)OC)C1=O.
What is the InChIKey of tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate?
The InChIKey is PKLGZQMGMFEZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c1-20-10(16)7-5-14(12(18)22-3,13(19)23-4)6-8(9(7)15)11(17)21-2/h7-8H,5-6H2,1-4H3.
What are the key properties of tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate?
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate has a molecular weight of 330.29 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate is sourced from PubChem (CID 574938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).