copper methyl 3-oxoicosanoate

C21H40CuO3+2 — CID 158027661

IUPACcopper methyl 3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(=O)OC.[Cu+2]
InChIInChI=1S/C21H40O3.Cu/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-2;/h3-19H2,1-2H3;/q;+2
InChIKeyFGUGLVHWMKDRRL-UHFFFAOYSA-N
MW404.09 g/mol
LogP6.38
Rot. Bonds18

About copper methyl 3-oxoicosanoate

copper methyl 3-oxoicosanoate (PubChem CID 158027661) has the molecular formula C21H40CuO3+2 and a molecular weight of 404.09 g/mol. Its IUPAC name is copper methyl 3-oxoicosanoate.

Molecular Properties

Compound Namecopper methyl 3-oxoicosanoate
PubChem CID158027661
Molecular FormulaC21H40CuO3+2
Molecular Weight404.09 g/mol
Exact Mass403.23
IUPAC Namecopper methyl 3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(=O)OC.[Cu+2]
InChIInChI=1S/C21H40O3.Cu/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-2;/h3-19H2,1-2H3;/q;+2
InChIKeyFGUGLVHWMKDRRL-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.09
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-dioxohexadecanoate
CID 11403794
methyl 3-oxoheptanoate
CID 546075
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl 7-oxoicosanoate
CID 86186885
methyl 6-oxoundecanoate
CID 12920411
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
heptacosane-10,12-dione
CID 14235516
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of copper methyl 3-oxoicosanoate?
The IUPAC name of copper methyl 3-oxoicosanoate (CID 158027661) is copper methyl 3-oxoicosanoate.
What is the SMILES notation for copper methyl 3-oxoicosanoate?
The canonical SMILES for copper methyl 3-oxoicosanoate is CCCCCCCCCCCCCCCCCC(=O)CC(=O)OC.[Cu+2].
What is the InChIKey of copper methyl 3-oxoicosanoate?
The InChIKey is FGUGLVHWMKDRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3.Cu/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-2;/h3-19H2,1-2H3;/q;+2.
What are the key properties of copper methyl 3-oxoicosanoate?
copper methyl 3-oxoicosanoate has a molecular weight of 404.09 g/mol, XLogP of 6.38, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for copper methyl 3-oxoicosanoate is sourced from PubChem (CID 158027661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).