ethyl 3-oxononadecanoate

C21H40O3 — CID 86044196

IUPACethyl 3-oxononadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-4-2/h3-19H2,1-2H3
InChIKeyORBQEFJMHGVQEP-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.38
Rot. Bonds18

About ethyl 3-oxononadecanoate

ethyl 3-oxononadecanoate (PubChem CID 86044196) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is ethyl 3-oxononadecanoate.

Molecular Properties

Compound Nameethyl 3-oxononadecanoate
PubChem CID86044196
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Nameethyl 3-oxononadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-4-2/h3-19H2,1-2H3
InChIKeyORBQEFJMHGVQEP-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxononadecanoate?
The IUPAC name of ethyl 3-oxononadecanoate (CID 86044196) is ethyl 3-oxononadecanoate.
What is the SMILES notation for ethyl 3-oxononadecanoate?
The canonical SMILES for ethyl 3-oxononadecanoate is CCCCCCCCCCCCCCCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxononadecanoate?
The InChIKey is ORBQEFJMHGVQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-4-2/h3-19H2,1-2H3.
What are the key properties of ethyl 3-oxononadecanoate?
ethyl 3-oxononadecanoate has a molecular weight of 340.55 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 ethyl 3-oxononadecanoate is sourced from PubChem (CID 86044196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).