carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate

C22H18Co2O9 — CID 24898214

IUPACcarbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate
SMILESC#Cc1ccc(OC)cc1CCC(=C)COC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C16H18O3.6CO.2Co/c1-5-14-8-9-16(18-4)10-15(14)7-6-12(2)11-19-13(3)17;6*1-2;;/h1,8-10H,2,6-7,11H2,3-4H3;;;;;;;;
InChIKeyQICMIRMKBQOPTE-UHFFFAOYSA-N
MW544.24 g/mol
LogP2.50
Rot. Bonds6

About carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate

carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate (PubChem CID 24898214) has the molecular formula C22H18Co2O9 and a molecular weight of 544.24 g/mol. Its IUPAC name is carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate.

Molecular Properties

Compound Namecarbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate
PubChem CID24898214
Molecular FormulaC22H18Co2O9
Molecular Weight544.24 g/mol
Exact Mass543.96
IUPAC Namecarbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate
SMILESC#Cc1ccc(OC)cc1CCC(=C)COC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C16H18O3.6CO.2Co/c1-5-14-8-9-16(18-4)10-15(14)7-6-12(2)11-19-13(3)17;6*1-2;;/h1,8-10H,2,6-7,11H2,3-4H3;;;;;;;;
InChIKeyQICMIRMKBQOPTE-UHFFFAOYSA-N
XLogP2.50
TPSA154.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate?
The IUPAC name of carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate (CID 24898214) is carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate.
What is the SMILES notation for carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate?
The canonical SMILES for carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate is C#Cc1ccc(OC)cc1CCC(=C)COC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].
What is the InChIKey of carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate?
The InChIKey is QICMIRMKBQOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3.6CO.2Co/c1-5-14-8-9-16(18-4)10-15(14)7-6-12(2)11-19-13(3)17;6*1-2;;/h1,8-10H,2,6-7,11H2,3-4H3;;;;;;;;.
What are the key properties of carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate?
carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate has a molecular weight of 544.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cobalt;[4-(2-ethynyl-5-methoxyphenyl)-2-methylidenebutyl] acetate is sourced from PubChem (CID 24898214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).