cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)

C16H24CoO8 — CID 134899526

IUPACcobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
SMILESCCOC(=O)/C(C(C)=O)=C(\C)O.CCOC(=O)/C(C(C)=O)=C(\C)O.[Co]
InChIInChI=1S/2C8H12O4.Co/c2*1-4-12-8(11)7(5(2)9)6(3)10;/h2*9H,4H2,1-3H3;/b2*7-5+;
InChIKeyOHJIUPBKSLEDKF-XXXYRMOLSA-N
MW403.29 g/mol
LogP1.94
Rot. Bonds6

About cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)

cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate) (PubChem CID 134899526) has the molecular formula C16H24CoO8 and a molecular weight of 403.29 g/mol. Its IUPAC name is cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate).

Molecular Properties

Compound Namecobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
PubChem CID134899526
Molecular FormulaC16H24CoO8
Molecular Weight403.29 g/mol
Exact Mass403.08
IUPAC Namecobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
SMILESCCOC(=O)/C(C(C)=O)=C(\C)O.CCOC(=O)/C(C(C)=O)=C(\C)O.[Co]
InChIInChI=1S/2C8H12O4.Co/c2*1-4-12-8(11)7(5(2)9)6(3)10;/h2*9H,4H2,1-3H3;/b2*7-5+;
InChIKeyOHJIUPBKSLEDKF-XXXYRMOLSA-N
XLogP1.94
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159689459
CID 159689459
ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
CID 59915507
cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)
CID 134899629
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
CID 175856587
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
CID 159370772
CID 159370772
ethyl (Z)-2-[(Z)-1-cyano-1-isocyanoprop-1-en-2-yl]-3-hydroxybut-2-enoate
CID 58680035
(Z,3S)-3-acetyloxy-5-ethoxycarbonyl-4-hydroxy-6-oxohept-4-enoic acid
CID 54721815
diethyl oxalate;ethyl acetate
CID 160900883
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)?
The IUPAC name of cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate) (CID 134899526) is cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate).
What is the SMILES notation for cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)?
The canonical SMILES for cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate) is CCOC(=O)/C(C(C)=O)=C(\C)O.CCOC(=O)/C(C(C)=O)=C(\C)O.[Co].
What is the InChIKey of cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)?
The InChIKey is OHJIUPBKSLEDKF-XXXYRMOLSA-N. The full InChI is InChI=1S/2C8H12O4.Co/c2*1-4-12-8(11)7(5(2)9)6(3)10;/h2*9H,4H2,1-3H3;/b2*7-5+;.
What are the key properties of cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)?
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate) has a molecular weight of 403.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate) is sourced from PubChem (CID 134899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).