cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)

C18H24CoO12 — CID 134899618

IUPACcobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)
SMILESCCOC(=O)C(=O)/C=C(\O)C(=O)OCC.CCOC(=O)C(=O)/C=C(\O)C(=O)OCC.[Co]
InChIInChI=1S/2C9H12O6.Co/c2*1-3-14-8(12)6(10)5-7(11)9(13)15-4-2;/h2*5,10H,3-4H2,1-2H3;/b2*6-5-;
InChIKeyXXBCQUVWPYKNLO-VKRZFSCASA-N
MW491.31 g/mol
LogP0.24
Rot. Bonds10

About cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)

cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate) (PubChem CID 134899618) has the molecular formula C18H24CoO12 and a molecular weight of 491.31 g/mol. Its IUPAC name is cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate).

Molecular Properties

Compound Namecobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)
PubChem CID134899618
Molecular FormulaC18H24CoO12
Molecular Weight491.31 g/mol
Exact Mass491.06
IUPAC Namecobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)
SMILESCCOC(=O)C(=O)/C=C(\O)C(=O)OCC.CCOC(=O)C(=O)/C=C(\O)C(=O)OCC.[Co]
InChIInChI=1S/2C9H12O6.Co/c2*1-3-14-8(12)6(10)5-7(11)9(13)15-4-2;/h2*5,10H,3-4H2,1-2H3;/b2*6-5-;
InChIKeyXXBCQUVWPYKNLO-VKRZFSCASA-N
XLogP0.24
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)?
The IUPAC name of cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate) (CID 134899618) is cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate).
What is the SMILES notation for cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)?
The canonical SMILES for cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate) is CCOC(=O)C(=O)/C=C(\O)C(=O)OCC.CCOC(=O)C(=O)/C=C(\O)C(=O)OCC.[Co].
What is the InChIKey of cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)?
The InChIKey is XXBCQUVWPYKNLO-VKRZFSCASA-N. The full InChI is InChI=1S/2C9H12O6.Co/c2*1-3-14-8(12)6(10)5-7(11)9(13)15-4-2;/h2*5,10H,3-4H2,1-2H3;/b2*6-5-;.
What are the key properties of cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate)?
cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate) has a molecular weight of 491.31 g/mol, XLogP of 0.24, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(diethyl (Z)-2-hydroxy-4-oxopent-2-enedioate) is sourced from PubChem (CID 134899618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).