3-oxobutan-2-yl butanoate

C8H14O3 — CID 529253

IUPAC3-oxobutan-2-yl butanoate
SMILESCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
InChIKeyLJDWJXUIGKSETE-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.31
Rot. Bonds4

About 3-oxobutan-2-yl butanoate

3-oxobutan-2-yl butanoate (PubChem CID 529253) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-oxobutan-2-yl butanoate.

Molecular Properties

Compound Name3-oxobutan-2-yl butanoate
PubChem CID529253
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-oxobutan-2-yl butanoate
SMILESCCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3
InChIKeyLJDWJXUIGKSETE-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl butanoate?
The IUPAC name of 3-oxobutan-2-yl butanoate (CID 529253) is 3-oxobutan-2-yl butanoate.
What is the SMILES notation for 3-oxobutan-2-yl butanoate?
The canonical SMILES for 3-oxobutan-2-yl butanoate is CCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 3-oxobutan-2-yl butanoate?
The InChIKey is LJDWJXUIGKSETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-8(10)11-7(3)6(2)9/h7H,4-5H2,1-3H3.
What are the key properties of 3-oxobutan-2-yl butanoate?
3-oxobutan-2-yl butanoate has a molecular weight of 158.20 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl butanoate is sourced from PubChem (CID 529253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).