sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide

C21H28NaO8- — CID 159307704

IUPACsodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)=[C-]C1.CCOC(=O)C1CC(=O)C=C1CC.[Na+].[OH-]
InChIInChI=1S/C11H13O4.C10H14O3.Na.H2O/c1-4-15-11(13)9-6-5-8(7(9)2)10(12)14-3;1-3-7-5-8(11)6-9(7)10(12)13-4-2;;/h4,6H2,1-3H3;5,9H,3-4,6H2,1-2H3;;1H2/q-1;;+1;/p-1
InChIKeyPTQIBNOWMDVSTJ-UHFFFAOYSA-M
MW431.44 g/mol
LogP-0.53
Rot. Bonds6

About sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide

sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide (PubChem CID 159307704) has the molecular formula C21H28NaO8- and a molecular weight of 431.44 g/mol. Its IUPAC name is sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide
PubChem CID159307704
Molecular FormulaC21H28NaO8-
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Namesodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)=[C-]C1.CCOC(=O)C1CC(=O)C=C1CC.[Na+].[OH-]
InChIInChI=1S/C11H13O4.C10H14O3.Na.H2O/c1-4-15-11(13)9-6-5-8(7(9)2)10(12)14-3;1-3-7-5-8(11)6-9(7)10(12)13-4-2;;/h4,6H2,1-3H3;5,9H,3-4,6H2,1-2H3;;1H2/q-1;;+1;/p-1
InChIKeyPTQIBNOWMDVSTJ-UHFFFAOYSA-M
XLogP-0.53
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide?
The IUPAC name of sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide (CID 159307704) is sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide.
What is the SMILES notation for sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide?
The canonical SMILES for sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide is CCOC(=O)C1=C(C)C(C(=O)OC)=[C-]C1.CCOC(=O)C1CC(=O)C=C1CC.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide?
The InChIKey is PTQIBNOWMDVSTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13O4.C10H14O3.Na.H2O/c1-4-15-11(13)9-6-5-8(7(9)2)10(12)14-3;1-3-7-5-8(11)6-9(7)10(12)13-4-2;;/h4,6H2,1-3H3;5,9H,3-4,6H2,1-2H3;;1H2/q-1;;+1;/p-1.
What are the key properties of sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide?
sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide has a molecular weight of 431.44 g/mol, XLogP of -0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-ethyl-4-oxocyclopent-2-ene-1-carboxylate;1-O-ethyl 3-O-methyl 2-methylcyclopenta-1,3-diene-1,3-dicarboxylate;hydroxide is sourced from PubChem (CID 159307704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).