tetramethyl butane-1,1,4,4-tetracarboxylate

C12H18O8 — CID 12914205

IUPACtetramethyl butane-1,1,4,4-tetracarboxylate
SMILESCOC(=O)C(CCC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O8/c1-17-9(13)7(10(14)18-2)5-6-8(11(15)19-3)12(16)20-4/h7-8H,5-6H2,1-4H3
InChIKeyKWNMXJHVMRBPQB-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.31
Rot. Bonds7

About tetramethyl butane-1,1,4,4-tetracarboxylate

tetramethyl butane-1,1,4,4-tetracarboxylate (PubChem CID 12914205) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is tetramethyl butane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl butane-1,1,4,4-tetracarboxylate
PubChem CID12914205
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Nametetramethyl butane-1,1,4,4-tetracarboxylate
SMILESCOC(=O)C(CCC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O8/c1-17-9(13)7(10(14)18-2)5-6-8(11(15)19-3)12(16)20-4/h7-8H,5-6H2,1-4H3
InChIKeyKWNMXJHVMRBPQB-UHFFFAOYSA-N
XLogP-0.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 butane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetramethyl butane-1,1,4,4-tetracarboxylate (CID 12914205) is tetramethyl butane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetramethyl butane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetramethyl butane-1,1,4,4-tetracarboxylate is COC(=O)C(CCC(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl butane-1,1,4,4-tetracarboxylate?
The InChIKey is KWNMXJHVMRBPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-17-9(13)7(10(14)18-2)5-6-8(11(15)19-3)12(16)20-4/h7-8H,5-6H2,1-4H3.
What are the key properties of tetramethyl butane-1,1,4,4-tetracarboxylate?
tetramethyl butane-1,1,4,4-tetracarboxylate has a molecular weight of 290.27 g/mol, XLogP of -0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl butane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 12914205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).