tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate

C20H30O8 — CID 10960318

IUPACtetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(CC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H30O8/c1-7-13-19(15(21)25-9-3,16(22)26-10-4)20(14-8-2,17(23)27-11-5)18(24)28-12-6/h7-8H,1-2,9-14H2,3-6H3
InChIKeyMPDKRHZPTUNQKF-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.36
Rot. Bonds13

About tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate

tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate (PubChem CID 10960318) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate
PubChem CID10960318
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Nametetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(CC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H30O8/c1-7-13-19(15(21)25-9-3,16(22)26-10-4)20(14-8-2,17(23)27-11-5)18(24)28-12-6/h7-8H,1-2,9-14H2,3-6H3
InChIKeyMPDKRHZPTUNQKF-UHFFFAOYSA-N
XLogP2.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.36
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate?
The IUPAC name of tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate (CID 10960318) is tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate.
What is the SMILES notation for tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate?
The canonical SMILES for tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate is C=CCC(C(=O)OCC)(C(=O)OCC)C(CC=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate?
The InChIKey is MPDKRHZPTUNQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-7-13-19(15(21)25-9-3,16(22)26-10-4)20(14-8-2,17(23)27-11-5)18(24)28-12-6/h7-8H,1-2,9-14H2,3-6H3.
What are the key properties of tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate?
tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate has a molecular weight of 398.45 g/mol, XLogP of 2.36, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate is sourced from PubChem (CID 10960318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).