3-(4-hydroxyoxolan-3-yl)butan-2-one

C8H14O3 — CID 130502887

IUPAC3-(4-hydroxyoxolan-3-yl)butan-2-one
SMILESCC(=O)C(C)C1COCC1O
InChIInChI=1S/C8H14O3/c1-5(6(2)9)7-3-11-4-8(7)10/h5,7-8,10H,3-4H2,1-2H3
InChIKeyYULIQCMLQKFUDI-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.22
Rot. Bonds2

About 3-(4-hydroxyoxolan-3-yl)butan-2-one

3-(4-hydroxyoxolan-3-yl)butan-2-one (PubChem CID 130502887) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(4-hydroxyoxolan-3-yl)butan-2-one.

Molecular Properties

Compound Name3-(4-hydroxyoxolan-3-yl)butan-2-one
PubChem CID130502887
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-(4-hydroxyoxolan-3-yl)butan-2-one
SMILESCC(=O)C(C)C1COCC1O
InChIInChI=1S/C8H14O3/c1-5(6(2)9)7-3-11-4-8(7)10/h5,7-8,10H,3-4H2,1-2H3
InChIKeyYULIQCMLQKFUDI-UHFFFAOYSA-N
XLogP0.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyoxolan-3-yl)butan-2-one?
The IUPAC name of 3-(4-hydroxyoxolan-3-yl)butan-2-one (CID 130502887) is 3-(4-hydroxyoxolan-3-yl)butan-2-one.
What is the SMILES notation for 3-(4-hydroxyoxolan-3-yl)butan-2-one?
The canonical SMILES for 3-(4-hydroxyoxolan-3-yl)butan-2-one is CC(=O)C(C)C1COCC1O.
What is the InChIKey of 3-(4-hydroxyoxolan-3-yl)butan-2-one?
The InChIKey is YULIQCMLQKFUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5(6(2)9)7-3-11-4-8(7)10/h5,7-8,10H,3-4H2,1-2H3.
What are the key properties of 3-(4-hydroxyoxolan-3-yl)butan-2-one?
3-(4-hydroxyoxolan-3-yl)butan-2-one has a molecular weight of 158.20 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyoxolan-3-yl)butan-2-one is sourced from PubChem (CID 130502887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).