5-oxo-4-propyloxolane-2-carboxylic acid

C8H12O4 — CID 67541536

IUPAC5-oxo-4-propyloxolane-2-carboxylic acid
SMILESCCCC1CC(C(=O)O)OC1=O
InChIInChI=1S/C8H12O4/c1-2-3-5-4-6(7(9)10)12-8(5)11/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyASSIFAYKDCCSNM-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.80
Rot. Bonds3

About 5-oxo-4-propyloxolane-2-carboxylic acid

5-oxo-4-propyloxolane-2-carboxylic acid (PubChem CID 67541536) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-oxo-4-propyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-4-propyloxolane-2-carboxylic acid
PubChem CID67541536
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5-oxo-4-propyloxolane-2-carboxylic acid
SMILESCCCC1CC(C(=O)O)OC1=O
InChIInChI=1S/C8H12O4/c1-2-3-5-4-6(7(9)10)12-8(5)11/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyASSIFAYKDCCSNM-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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Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-propyloxolane-2-carboxylic acid?
The IUPAC name of 5-oxo-4-propyloxolane-2-carboxylic acid (CID 67541536) is 5-oxo-4-propyloxolane-2-carboxylic acid.
What is the SMILES notation for 5-oxo-4-propyloxolane-2-carboxylic acid?
The canonical SMILES for 5-oxo-4-propyloxolane-2-carboxylic acid is CCCC1CC(C(=O)O)OC1=O.
What is the InChIKey of 5-oxo-4-propyloxolane-2-carboxylic acid?
The InChIKey is ASSIFAYKDCCSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-5-4-6(7(9)10)12-8(5)11/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of 5-oxo-4-propyloxolane-2-carboxylic acid?
5-oxo-4-propyloxolane-2-carboxylic 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 5-oxo-4-propyloxolane-2-carboxylic acid is sourced from PubChem (CID 67541536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).