cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)

C24H32CoO16 — CID 134899629

IUPACcobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)
SMILESCCOC(=O)C(=O)/C(C(=O)OCC)=C(\O)C(=O)OCC.CCOC(=O)C(=O)/C(C(=O)OCC)=C(\O)C(=O)OCC.[Co]
InChIInChI=1S/2C12H16O8.Co/c2*1-4-18-10(15)7(8(13)11(16)19-5-2)9(14)12(17)20-6-3;/h2*13H,4-6H2,1-3H3;/b2*8-7+;
InChIKeyWJYQMDYJWMKJJI-ORWWTJHYSA-N
MW635.44 g/mol
LogP0.11
Rot. Bonds14

About cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)

cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate) (PubChem CID 134899629) has the molecular formula C24H32CoO16 and a molecular weight of 635.44 g/mol. Its IUPAC name is cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate).

Molecular Properties

Compound Namecobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)
PubChem CID134899629
Molecular FormulaC24H32CoO16
Molecular Weight635.44 g/mol
Exact Mass635.10
IUPAC Namecobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)
SMILESCCOC(=O)C(=O)/C(C(=O)OCC)=C(\O)C(=O)OCC.CCOC(=O)C(=O)/C(C(=O)OCC)=C(\O)C(=O)OCC.[Co]
InChIInChI=1S/2C12H16O8.Co/c2*1-4-18-10(15)7(8(13)11(16)19-5-2)9(14)12(17)20-6-3;/h2*13H,4-6H2,1-3H3;/b2*8-7+;
InChIKeyWJYQMDYJWMKJJI-ORWWTJHYSA-N
XLogP0.11
TPSA232.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.44
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
CID 159370772
CID 159370772
ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
CID 175856587
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid
CID 146317652
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate
CID 166666369

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)?
The IUPAC name of cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate) (CID 134899629) is cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate).
What is the SMILES notation for cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)?
The canonical SMILES for cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate) is CCOC(=O)C(=O)/C(C(=O)OCC)=C(\O)C(=O)OCC.CCOC(=O)C(=O)/C(C(=O)OCC)=C(\O)C(=O)OCC.[Co].
What is the InChIKey of cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)?
The InChIKey is WJYQMDYJWMKJJI-ORWWTJHYSA-N. The full InChI is InChI=1S/2C12H16O8.Co/c2*1-4-18-10(15)7(8(13)11(16)19-5-2)9(14)12(17)20-6-3;/h2*13H,4-6H2,1-3H3;/b2*8-7+;.
What are the key properties of cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)?
cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate) has a molecular weight of 635.44 g/mol, XLogP of 0.11, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate) is sourced from PubChem (CID 134899629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).