Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)

C20H22CuO4 — CID 122552448

IUPACcopper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)
SMILESCCCC1=CC(=O)C(=CC=C1)[O-].CCCC1=CC(=O)C(=CC=C1)[O-].[Cu+2]
InChIInChI=1S/2C10H12O2.Cu/c2*1-2-4-8-5-3-6-9(11)10(12)7-8;/h2*3,5-7H,2,4H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyORTHOBZKVUCENB-UHFFFAOYSA-L
MW389.90 g/mol
LogP—
Rot. Bonds4

About Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)

Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate) (PubChem CID 122552448) has the molecular formula C20H22CuO4 and a molecular weight of 389.90 g/mol. Its IUPAC name is copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate).

Molecular Properties

Compound NameCopper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)
PubChem CID122552448
Molecular FormulaC20H22CuO4
Molecular Weight389.90 g/mol
Exact Mass389.08
IUPAC Namecopper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)
SMILESCCCC1=CC(=O)C(=CC=C1)[O-].CCCC1=CC(=O)C(=CC=C1)[O-].[Cu+2]
InChIInChI=1S/2C10H12O2.Cu/c2*1-2-4-8-5-3-6-9(11)10(12)7-8;/h2*3,5-7H,2,4H2,1H3,(H,11,12);/q;;+2/p-2
InChIKeyORTHOBZKVUCENB-UHFFFAOYSA-L
XLogP—
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity270

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hydroxy-3-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)methyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 15142657
2-Hydroxy-3-[2-(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)ethyl]-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 15142660
Copper bis(7-oxo-2-propan-2-ylcyclohepta-1,3,5-trien-1-olate)
CID 176468496
2-[Dibutyl-(7-oxocyclohepta-1,3,5-trien-1-yl)oxy-stannyl]oxycyclohepta-2,4,6-trien-1-one
CID 16683220
2-Hydroxy-5-methyl-2,4,6-cycloheptatrien-1-one
CID 139071414
2-[Chloro-(3-ethyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-ethylcyclohepta-2,4,6-trien-1-one
CID 16686256
2-[Chloro-(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl)oxybismuthanyl]oxy-4-methylcyclohepta-2,4,6-trien-1-one
CID 16686506
Bismuth;bis(7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olate);chloride
CID 145948329
2-Hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one;2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 87708311
Sodium 7-oxo-3-propylcyclohepta-1,3,5-trien-1-olate
CID 122552446
Copper;2-hydroxy-6-propylcyclohepta-2,4,6-trien-1-one
CID 122552449
Potassium 7-oxo-3-propylcyclohepta-1,3,5-trien-1-olate
CID 122552451

Frequently Asked Questions

What is the IUPAC name of Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)?
The IUPAC name of Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate) (CID 122552448) is copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate).
What is the SMILES notation for Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)?
The canonical SMILES for Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate) is CCCC1=CC(=O)C(=CC=C1)[O-].CCCC1=CC(=O)C(=CC=C1)[O-].[Cu+2].
What is the InChIKey of Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)?
The InChIKey is ORTHOBZKVUCENB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H12O2.Cu/c2*1-2-4-8-5-3-6-9(11)10(12)7-8;/h2*3,5-7H,2,4H2,1H3,(H,11,12);/q;;+2/p-2.
What are the key properties of Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate)?
Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate) has a molecular weight of 389.90 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Copper bis(7-oxo-5-propylcyclohepta-1,3,5-trien-1-olate) is sourced from PubChem (CID 122552448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).