4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid

C8H12O4 — CID 12752519

IUPAC4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid
SMILESCCC1C(=O)OC(C(=O)O)C1C
InChIInChI=1S/C8H12O4/c1-3-5-4(2)6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyLIRAPGYLJPFPKI-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.66
Rot. Bonds2

About 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid

4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid (PubChem CID 12752519) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid
PubChem CID12752519
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid
SMILESCCC1C(=O)OC(C(=O)O)C1C
InChIInChI=1S/C8H12O4/c1-3-5-4(2)6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyLIRAPGYLJPFPKI-UHFFFAOYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid?
The IUPAC name of 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid (CID 12752519) is 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid is CCC1C(=O)OC(C(=O)O)C1C.
What is the InChIKey of 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid?
The InChIKey is LIRAPGYLJPFPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-5-4(2)6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3,(H,9,10).
What are the key properties of 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid?
4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 12752519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).