3-(6-oxopyran-2-yl)propanoic acid

C8H8O4 — CID 15789295

IUPAC3-(6-oxopyran-2-yl)propanoic acid
SMILESO=C(O)CCc1cccc(=O)o1
InChIInChI=1S/C8H8O4/c9-7(10)5-4-6-2-1-3-8(11)12-6/h1-3H,4-5H2,(H,9,10)
InChIKeyHZIVCFVTYCOEQE-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.66
Rot. Bonds3

About 3-(6-oxopyran-2-yl)propanoic acid

3-(6-oxopyran-2-yl)propanoic acid (PubChem CID 15789295) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-(6-oxopyran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-oxopyran-2-yl)propanoic acid
PubChem CID15789295
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-(6-oxopyran-2-yl)propanoic acid
SMILESO=C(O)CCc1cccc(=O)o1
InChIInChI=1S/C8H8O4/c9-7(10)5-4-6-2-1-3-8(11)12-6/h1-3H,4-5H2,(H,9,10)
InChIKeyHZIVCFVTYCOEQE-UHFFFAOYSA-N
XLogP0.66
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxopyran-2-yl)propanoic acid?
The IUPAC name of 3-(6-oxopyran-2-yl)propanoic acid (CID 15789295) is 3-(6-oxopyran-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-oxopyran-2-yl)propanoic acid?
The canonical SMILES for 3-(6-oxopyran-2-yl)propanoic acid is O=C(O)CCc1cccc(=O)o1.
What is the InChIKey of 3-(6-oxopyran-2-yl)propanoic acid?
The InChIKey is HZIVCFVTYCOEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c9-7(10)5-4-6-2-1-3-8(11)12-6/h1-3H,4-5H2,(H,9,10).
What are the key properties of 3-(6-oxopyran-2-yl)propanoic acid?
3-(6-oxopyran-2-yl)propanoic acid has a molecular weight of 168.15 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxopyran-2-yl)propanoic acid is sourced from PubChem (CID 15789295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).