5-methoxy-2-(2-oxopropyl)oxolan-3-one

C8H12O4 — CID 70631319

IUPAC5-methoxy-2-(2-oxopropyl)oxolan-3-one
SMILESCOC1CC(=O)C(CC(C)=O)O1
InChIInChI=1S/C8H12O4/c1-5(9)3-7-6(10)4-8(11-2)12-7/h7-8H,3-4H2,1-2H3
InChIKeyAONBHYHLXACZGE-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.30
Rot. Bonds3

About 5-methoxy-2-(2-oxopropyl)oxolan-3-one

5-methoxy-2-(2-oxopropyl)oxolan-3-one (PubChem CID 70631319) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-methoxy-2-(2-oxopropyl)oxolan-3-one.

Molecular Properties

Compound Name5-methoxy-2-(2-oxopropyl)oxolan-3-one
PubChem CID70631319
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5-methoxy-2-(2-oxopropyl)oxolan-3-one
SMILESCOC1CC(=O)C(CC(C)=O)O1
InChIInChI=1S/C8H12O4/c1-5(9)3-7-6(10)4-8(11-2)12-7/h7-8H,3-4H2,1-2H3
InChIKeyAONBHYHLXACZGE-UHFFFAOYSA-N
XLogP0.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-oxopropyl)oxolan-3-one?
The IUPAC name of 5-methoxy-2-(2-oxopropyl)oxolan-3-one (CID 70631319) is 5-methoxy-2-(2-oxopropyl)oxolan-3-one.
What is the SMILES notation for 5-methoxy-2-(2-oxopropyl)oxolan-3-one?
The canonical SMILES for 5-methoxy-2-(2-oxopropyl)oxolan-3-one is COC1CC(=O)C(CC(C)=O)O1.
What is the InChIKey of 5-methoxy-2-(2-oxopropyl)oxolan-3-one?
The InChIKey is AONBHYHLXACZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(9)3-7-6(10)4-8(11-2)12-7/h7-8H,3-4H2,1-2H3.
What are the key properties of 5-methoxy-2-(2-oxopropyl)oxolan-3-one?
5-methoxy-2-(2-oxopropyl)oxolan-3-one has a molecular weight of 172.18 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-oxopropyl)oxolan-3-one is sourced from PubChem (CID 70631319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).