tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate

C22H31O16P — CID 23257343

About tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate

tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate (PubChem CID 23257343) has the molecular formula C22H31O16P and a molecular weight of 582.45 g/mol. Its IUPAC name is tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate.

Molecular Properties

• Compound Name: tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate
• PubChem CID: 23257343
• Molecular Formula: C22H31O16P
• Molecular Weight: 582.45 g/mol
• Exact Mass: 582.13
• IUPAC Name: tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate
• SMILES: CCOC(=O)C1OP2(/C(=C\C(=O)OC)C(=O)OC)(OC1C(=O)OCC)OC(C(=O)OCC)C(C(=O)OCC)O2
• InChI: InChI=1S/C22H31O16P/c1-7-31-19(25)14-15(20(26)32-8-2)36-39(35-14,12(18(24)30-6)11-13(23)29-5)37-16(21(27)33-9-3)17(38-39)22(28)34-10-4/h11,14-17H,7-10H2,1-6H3/b12-11-
• InChIKey: AYZRPTWTGPOKCD-QXMHVHEDSA-N
• XLogP: 0.25
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.45
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate?

The IUPAC name of tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate (CID 23257343) is tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate.

What is the SMILES notation for tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate?

The canonical SMILES for tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate is CCOC(=O)C1OP2(/C(=C\C(=O)OC)C(=O)OC)(OC1C(=O)OCC)OC(C(=O)OCC)C(C(=O)OCC)O2.

What is the InChIKey of tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate?

The InChIKey is AYZRPTWTGPOKCD-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H31O16P/c1-7-31-19(25)14-15(20(26)32-8-2)36-39(35-14,12(18(24)30-6)11-13(23)29-5)37-16(21(27)33-9-3)17(38-39)22(28)34-10-4/h11,14-17H,7-10H2,1-6H3/b12-11-.

What are the key properties of tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate?

tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate has a molecular weight of 582.45 g/mol, XLogP of 0.25, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetraethyl 5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-1,4,6,9-tetraoxa-5λ5-phosphaspiro[4.4]nonane-2,3,7,8-tetracarboxylate is sourced from PubChem (CID 23257343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).