2-oxoethyl octanoate

C10H18O3 — CID 57196659

IUPAC2-oxoethyl octanoate
SMILESCCCCCCCC(=O)OCC=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-7-10(12)13-9-8-11/h8H,2-7,9H2,1H3
InChIKeyDJCJLYJHDYGXDO-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.09
Rot. Bonds8

About 2-oxoethyl octanoate

2-oxoethyl octanoate (PubChem CID 57196659) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-oxoethyl octanoate.

Molecular Properties

Compound Name2-oxoethyl octanoate
PubChem CID57196659
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-oxoethyl octanoate
SMILESCCCCCCCC(=O)OCC=O
InChIInChI=1S/C10H18O3/c1-2-3-4-5-6-7-10(12)13-9-8-11/h8H,2-7,9H2,1H3
InChIKeyDJCJLYJHDYGXDO-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl octanoate?
The IUPAC name of 2-oxoethyl octanoate (CID 57196659) is 2-oxoethyl octanoate.
What is the SMILES notation for 2-oxoethyl octanoate?
The canonical SMILES for 2-oxoethyl octanoate is CCCCCCCC(=O)OCC=O.
What is the InChIKey of 2-oxoethyl octanoate?
The InChIKey is DJCJLYJHDYGXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-2-3-4-5-6-7-10(12)13-9-8-11/h8H,2-7,9H2,1H3.
What are the key properties of 2-oxoethyl octanoate?
2-oxoethyl octanoate has a molecular weight of 186.25 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl octanoate is sourced from PubChem (CID 57196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).