tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate

C16H26O10 — CID 2854210

IUPACtetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate
SMILESCCOC(=O)C(O)(CCC(O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O10/c1-5-23-11(17)15(21,12(18)24-6-2)9-10-16(22,13(19)25-7-3)14(20)26-8-4/h21-22H,5-10H2,1-4H3
InChIKeyATNFJSUVNIWCQQ-UHFFFAOYSA-N
MW378.37 g/mol
LogP-0.52
Rot. Bonds11

About tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate

tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate (PubChem CID 2854210) has the molecular formula C16H26O10 and a molecular weight of 378.37 g/mol. Its IUPAC name is tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate
PubChem CID2854210
Molecular FormulaC16H26O10
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Nametetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate
SMILESCCOC(=O)C(O)(CCC(O)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O10/c1-5-23-11(17)15(21,12(18)24-6-2)9-10-16(22,13(19)25-7-3)14(20)26-8-4/h21-22H,5-10H2,1-4H3
InChIKeyATNFJSUVNIWCQQ-UHFFFAOYSA-N
XLogP-0.52
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 5-0.52
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 tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
The IUPAC name of tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate (CID 2854210) is tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate.
What is the SMILES notation for tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
The canonical SMILES for tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate is CCOC(=O)C(O)(CCC(O)(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
The InChIKey is ATNFJSUVNIWCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O10/c1-5-23-11(17)15(21,12(18)24-6-2)9-10-16(22,13(19)25-7-3)14(20)26-8-4/h21-22H,5-10H2,1-4H3.
What are the key properties of tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate?
tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate has a molecular weight of 378.37 g/mol, XLogP of -0.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1,4-dihydroxybutane-1,1,4,4-tetracarboxylate is sourced from PubChem (CID 2854210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).