ethyl 3-oxooctanoate

C10H18O3 — CID 4593087

IUPACethyl 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3-8H2,1-2H3
InChIKeyYGRJFGCEOYRREO-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds7

About ethyl 3-oxooctanoate

ethyl 3-oxooctanoate (PubChem CID 4593087) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-oxooctanoate.

Molecular Properties

Compound Nameethyl 3-oxooctanoate
PubChem CID4593087
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OCC
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3-8H2,1-2H3
InChIKeyYGRJFGCEOYRREO-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.09
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-oxooctanoate?
The IUPAC name of ethyl 3-oxooctanoate (CID 4593087) is ethyl 3-oxooctanoate.
What is the SMILES notation for ethyl 3-oxooctanoate?
The canonical SMILES for ethyl 3-oxooctanoate is CCCCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxooctanoate?
The InChIKey is YGRJFGCEOYRREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 3-oxooctanoate?
ethyl 3-oxooctanoate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxooctanoate is sourced from PubChem (CID 4593087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).