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

C9H16O3 — CID 130502904

IUPAC2-(4-hydroxyoxolan-3-yl)pentan-3-one
SMILESCCC(=O)C(C)C1COCC1O
InChIInChI=1S/C9H16O3/c1-3-8(10)6(2)7-4-12-5-9(7)11/h6-7,9,11H,3-5H2,1-2H3
InChIKeyYMLVGOIRNDUHJT-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.61
Rot. Bonds3

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

2-(4-hydroxyoxolan-3-yl)pentan-3-one (PubChem CID 130502904) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(4-hydroxyoxolan-3-yl)pentan-3-one.

Molecular Properties

Compound Name2-(4-hydroxyoxolan-3-yl)pentan-3-one
PubChem CID130502904
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(4-hydroxyoxolan-3-yl)pentan-3-one
SMILESCCC(=O)C(C)C1COCC1O
InChIInChI=1S/C9H16O3/c1-3-8(10)6(2)7-4-12-5-9(7)11/h6-7,9,11H,3-5H2,1-2H3
InChIKeyYMLVGOIRNDUHJT-UHFFFAOYSA-N
XLogP0.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyoxolan-3-yl)pentan-3-one?
The IUPAC name of 2-(4-hydroxyoxolan-3-yl)pentan-3-one (CID 130502904) is 2-(4-hydroxyoxolan-3-yl)pentan-3-one.
What is the SMILES notation for 2-(4-hydroxyoxolan-3-yl)pentan-3-one?
The canonical SMILES for 2-(4-hydroxyoxolan-3-yl)pentan-3-one is CCC(=O)C(C)C1COCC1O.
What is the InChIKey of 2-(4-hydroxyoxolan-3-yl)pentan-3-one?
The InChIKey is YMLVGOIRNDUHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-8(10)6(2)7-4-12-5-9(7)11/h6-7,9,11H,3-5H2,1-2H3.
What are the key properties of 2-(4-hydroxyoxolan-3-yl)pentan-3-one?
2-(4-hydroxyoxolan-3-yl)pentan-3-one has a molecular weight of 172.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyoxolan-3-yl)pentan-3-one is sourced from PubChem (CID 130502904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).