tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate

C20H26O10 — CID 4096398

IUPACtetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2C(C(=O)OCC)C(=O)C(C(=O)OCC)C12
InChIInChI=1S/C20H26O10/c1-5-27-17(23)11-9-10(13(15(11)21)19(25)29-7-3)14(20(26)30-8-4)16(22)12(9)18(24)28-6-2/h9-14H,5-8H2,1-4H3
InChIKeyVJQBZKAWMOEZKO-UHFFFAOYSA-N
MW426.42 g/mol
LogP0.10
Rot. Bonds8

About tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate

tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 4096398) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID4096398
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Nametetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2C(C(=O)OCC)C(=O)C(C(=O)OCC)C12
InChIInChI=1S/C20H26O10/c1-5-27-17(23)11-9-10(13(15(11)21)19(25)29-7-3)14(20(26)30-8-4)16(22)12(9)18(24)28-6-2/h9-14H,5-8H2,1-4H3
InChIKeyVJQBZKAWMOEZKO-UHFFFAOYSA-N
XLogP0.10
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.10
H-Bond Donors ≤ 50
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 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate (CID 4096398) is tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate is CCOC(=O)C1C(=O)C(C(=O)OCC)C2C(C(=O)OCC)C(=O)C(C(=O)OCC)C12.
What is the InChIKey of tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is VJQBZKAWMOEZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O10/c1-5-27-17(23)11-9-10(13(15(11)21)19(25)29-7-3)14(20(26)30-8-4)16(22)12(9)18(24)28-6-2/h9-14H,5-8H2,1-4H3.
What are the key properties of tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate?
tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 426.42 g/mol, XLogP of 0.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 4096398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).