3-(2-oxooxan-4-yl)propanoic acid

C8H12O4 — CID 177019128

IUPAC3-(2-oxooxan-4-yl)propanoic acid
SMILESO=C(O)CCC1CCOC(=O)C1
InChIInChI=1S/C8H12O4/c9-7(10)2-1-6-3-4-12-8(11)5-6/h6H,1-5H2,(H,9,10)
InChIKeyQPQMQIZJLUIWJJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.80
Rot. Bonds3

About 3-(2-oxooxan-4-yl)propanoic acid

3-(2-oxooxan-4-yl)propanoic acid (PubChem CID 177019128) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-(2-oxooxan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxooxan-4-yl)propanoic acid
PubChem CID177019128
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-(2-oxooxan-4-yl)propanoic acid
SMILESO=C(O)CCC1CCOC(=O)C1
InChIInChI=1S/C8H12O4/c9-7(10)2-1-6-3-4-12-8(11)5-6/h6H,1-5H2,(H,9,10)
InChIKeyQPQMQIZJLUIWJJ-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,8-bis(2-oxooxan-4-yl)octane-3,6-dione
CID 23431446
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
4-(sulfanylmethyl)oxan-2-one
CID 156711124
2-oxooxane-4-carboxylic acid
CID 69173486
3-(6-oxopiperidin-3-yl)propanoic acid
CID 42609247
1,9-bis(5-oxooxolan-3-yl)nonane-3,7-dione
CID 23431265
4-prop-2-enyloxan-2-one
CID 10558704
3-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]propanoic acid
CID 115044157
3-[1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-4-yl]propanoic acid
CID 62216172
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
3-(3-cyclohexyl-2-oxo-1,3-oxazinan-4-yl)propanoic acid
CID 117011303

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxooxan-4-yl)propanoic acid?
The IUPAC name of 3-(2-oxooxan-4-yl)propanoic acid (CID 177019128) is 3-(2-oxooxan-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxooxan-4-yl)propanoic acid?
The canonical SMILES for 3-(2-oxooxan-4-yl)propanoic acid is O=C(O)CCC1CCOC(=O)C1.
What is the InChIKey of 3-(2-oxooxan-4-yl)propanoic acid?
The InChIKey is QPQMQIZJLUIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)2-1-6-3-4-12-8(11)5-6/h6H,1-5H2,(H,9,10).
What are the key properties of 3-(2-oxooxan-4-yl)propanoic acid?
3-(2-oxooxan-4-yl)propanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxooxan-4-yl)propanoic acid is sourced from PubChem (CID 177019128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).