ethyl 2-oxooctadecanoate

C20H38O3 — CID 619996

IUPACethyl 2-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C20H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23-4-2/h3-18H2,1-2H3
InChIKeyAUVGZLNHCQZFMB-UHFFFAOYSA-N
MW326.52 g/mol
LogP5.99
Rot. Bonds17

About ethyl 2-oxooctadecanoate

ethyl 2-oxooctadecanoate (PubChem CID 619996) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is ethyl 2-oxooctadecanoate.

Molecular Properties

Compound Nameethyl 2-oxooctadecanoate
PubChem CID619996
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Nameethyl 2-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)C(=O)OCC
InChIInChI=1S/C20H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23-4-2/h3-18H2,1-2H3
InChIKeyAUVGZLNHCQZFMB-UHFFFAOYSA-N
XLogP5.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxooctadecanoate?
The IUPAC name of ethyl 2-oxooctadecanoate (CID 619996) is ethyl 2-oxooctadecanoate.
What is the SMILES notation for ethyl 2-oxooctadecanoate?
The canonical SMILES for ethyl 2-oxooctadecanoate is CCCCCCCCCCCCCCCCC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-oxooctadecanoate?
The InChIKey is AUVGZLNHCQZFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23-4-2/h3-18H2,1-2H3.
What are the key properties of ethyl 2-oxooctadecanoate?
ethyl 2-oxooctadecanoate has a molecular weight of 326.52 g/mol, XLogP of 5.99, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxooctadecanoate is sourced from PubChem (CID 619996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).