copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)

C20H26CuO10 — CID 57366225

IUPACcopper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)
SMILESC=C(C)C(=O)OCCCC(=O)CC(=O)[O-].C=C(C)C(=O)OCCCC(=O)CC(=O)[O-].[Cu+2]
InChIInChI=1S/2C10H14O5.Cu/c2*1-7(2)10(14)15-5-3-4-8(11)6-9(12)13;/h2*1,3-6H2,2H3,(H,12,13);/q;;+2/p-2
InChIKeyXJUIPGGUOAKLGT-UHFFFAOYSA-L
MW489.96 g/mol
LogP-0.81
Rot. Bonds14

About copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)

copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate) (PubChem CID 57366225) has the molecular formula C20H26CuO10 and a molecular weight of 489.96 g/mol. Its IUPAC name is copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate).

Molecular Properties

Compound Namecopper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)
PubChem CID57366225
Molecular FormulaC20H26CuO10
Molecular Weight489.96 g/mol
Exact Mass489.08
IUPAC Namecopper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)
SMILESC=C(C)C(=O)OCCCC(=O)CC(=O)[O-].C=C(C)C(=O)OCCCC(=O)CC(=O)[O-].[Cu+2]
InChIInChI=1S/2C10H14O5.Cu/c2*1-7(2)10(14)15-5-3-4-8(11)6-9(12)13;/h2*1,3-6H2,2H3,(H,12,13);/q;;+2/p-2
InChIKeyXJUIPGGUOAKLGT-UHFFFAOYSA-L
XLogP-0.81
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)?
The IUPAC name of copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate) (CID 57366225) is copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate).
What is the SMILES notation for copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)?
The canonical SMILES for copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate) is C=C(C)C(=O)OCCCC(=O)CC(=O)[O-].C=C(C)C(=O)OCCCC(=O)CC(=O)[O-].[Cu+2].
What is the InChIKey of copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)?
The InChIKey is XJUIPGGUOAKLGT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O5.Cu/c2*1-7(2)10(14)15-5-3-4-8(11)6-9(12)13;/h2*1,3-6H2,2H3,(H,12,13);/q;;+2/p-2.
What are the key properties of copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate)?
copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate) has a molecular weight of 489.96 g/mol, XLogP of -0.81, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(6-(2-methylprop-2-enoyloxy)-3-oxohexanoate) is sourced from PubChem (CID 57366225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).