3-oxobutan-2-yl octanoate

C12H22O3 — CID 529255

IUPAC3-oxobutan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-9-12(14)15-11(3)10(2)13/h11H,4-9H2,1-3H3
InChIKeyDXTCDFXHMJNZNN-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds8

About 3-oxobutan-2-yl octanoate

3-oxobutan-2-yl octanoate (PubChem CID 529255) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-oxobutan-2-yl octanoate.

Molecular Properties

Compound Name3-oxobutan-2-yl octanoate
PubChem CID529255
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-oxobutan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-9-12(14)15-11(3)10(2)13/h11H,4-9H2,1-3H3
InChIKeyDXTCDFXHMJNZNN-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl octanoate?
The IUPAC name of 3-oxobutan-2-yl octanoate (CID 529255) is 3-oxobutan-2-yl octanoate.
What is the SMILES notation for 3-oxobutan-2-yl octanoate?
The canonical SMILES for 3-oxobutan-2-yl octanoate is CCCCCCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 3-oxobutan-2-yl octanoate?
The InChIKey is DXTCDFXHMJNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-7-8-9-12(14)15-11(3)10(2)13/h11H,4-9H2,1-3H3.
What are the key properties of 3-oxobutan-2-yl octanoate?
3-oxobutan-2-yl octanoate has a molecular weight of 214.30 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl octanoate is sourced from PubChem (CID 529255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).