ethyl 3-oxododecanoate

C14H26O3 — CID 3017756

IUPACethyl 3-oxododecanoate
SMILESCCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h3-12H2,1-2H3
InChIKeyGUIDAPPCHUNALD-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.65
Rot. Bonds11

About ethyl 3-oxododecanoate

ethyl 3-oxododecanoate (PubChem CID 3017756) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 3-oxododecanoate.

Molecular Properties

Compound Nameethyl 3-oxododecanoate
PubChem CID3017756
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethyl 3-oxododecanoate
SMILESCCCCCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h3-12H2,1-2H3
InChIKeyGUIDAPPCHUNALD-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.65
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-oxododecanoate?
The IUPAC name of ethyl 3-oxododecanoate (CID 3017756) is ethyl 3-oxododecanoate.
What is the SMILES notation for ethyl 3-oxododecanoate?
The canonical SMILES for ethyl 3-oxododecanoate is CCCCCCCCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxododecanoate?
The InChIKey is GUIDAPPCHUNALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl 3-oxododecanoate?
ethyl 3-oxododecanoate has a molecular weight of 242.36 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxododecanoate is sourced from PubChem (CID 3017756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).