tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate

C12H18O10 — CID 14932638

IUPACtetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate
SMILESCOC(=O)C(O)(CCC(O)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O10/c1-19-7(13)11(17,8(14)20-2)5-6-12(18,9(15)21-3)10(16)22-4/h17-18H,5-6H2,1-4H3
InChIKeyNJBCSGQYCAXHFP-UHFFFAOYSA-N
MW322.27 g/mol
LogP-2.08
Rot. Bonds7

About tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate

tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate (PubChem CID 14932638) has the molecular formula C12H18O10 and a molecular weight of 322.27 g/mol. Its IUPAC name is tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate
PubChem CID14932638
Molecular FormulaC12H18O10
Molecular Weight322.27 g/mol
Exact Mass322.09
IUPAC Nametetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate
SMILESCOC(=O)C(O)(CCC(O)(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O10/c1-19-7(13)11(17,8(14)20-2)5-6-12(18,9(15)21-3)10(16)22-4/h17-18H,5-6H2,1-4H3
InChIKeyNJBCSGQYCAXHFP-UHFFFAOYSA-N
XLogP-2.08
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-2.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate (CID 14932638) is tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate is COC(=O)C(O)(CCC(O)(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
The InChIKey is NJBCSGQYCAXHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O10/c1-19-7(13)11(17,8(14)20-2)5-6-12(18,9(15)21-3)10(16)22-4/h17-18H,5-6H2,1-4H3.
What are the key properties of tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate has a molecular weight of 322.27 g/mol, XLogP of -2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 14932638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).