cobalt;3,3-dimethylbut-1-yne;methanone

C12H16CoO6-6 — CID 175068108

IUPACcobalt;3,3-dimethylbut-1-yne;methanone
SMILESC#CC(C)(C)C.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Co]
InChIInChI=1S/C6H10.6CHO.Co/c1-5-6(2,3)4;6*1-2;/h1H,2-4H3;6*1H;/q;6*-1;
InChIKeyFWDBAGAZLBCFFK-UHFFFAOYSA-N
MW315.19 g/mol
LogP0.02
Rot. Bonds

About cobalt;3,3-dimethylbut-1-yne;methanone

cobalt;3,3-dimethylbut-1-yne;methanone (PubChem CID 175068108) has the molecular formula C12H16CoO6-6 and a molecular weight of 315.19 g/mol. Its IUPAC name is cobalt;3,3-dimethylbut-1-yne;methanone.

Molecular Properties

Compound Namecobalt;3,3-dimethylbut-1-yne;methanone
PubChem CID175068108
Molecular FormulaC12H16CoO6-6
Molecular Weight315.19 g/mol
Exact Mass315.03
IUPAC Namecobalt;3,3-dimethylbut-1-yne;methanone
SMILESC#CC(C)(C)C.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Co]
InChIInChI=1S/C6H10.6CHO.Co/c1-5-6(2,3)4;6*1-2;/h1H,2-4H3;6*1H;/q;6*-1;
InChIKeyFWDBAGAZLBCFFK-UHFFFAOYSA-N
XLogP0.02
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt;3,3-dimethylbut-1-yne;methanone?
The IUPAC name of cobalt;3,3-dimethylbut-1-yne;methanone (CID 175068108) is cobalt;3,3-dimethylbut-1-yne;methanone.
What is the SMILES notation for cobalt;3,3-dimethylbut-1-yne;methanone?
The canonical SMILES for cobalt;3,3-dimethylbut-1-yne;methanone is C#CC(C)(C)C.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[Co].
What is the InChIKey of cobalt;3,3-dimethylbut-1-yne;methanone?
The InChIKey is FWDBAGAZLBCFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.6CHO.Co/c1-5-6(2,3)4;6*1-2;/h1H,2-4H3;6*1H;/q;6*-1;.
What are the key properties of cobalt;3,3-dimethylbut-1-yne;methanone?
cobalt;3,3-dimethylbut-1-yne;methanone has a molecular weight of 315.19 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;3,3-dimethylbut-1-yne;methanone is sourced from PubChem (CID 175068108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).