3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid

C8H10O5 — CID 57198479

IUPAC3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid
SMILESCC1C(=O)OC(=O)C1CCC(=O)O
InChIInChI=1S/C8H10O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyNECLHXZJWFBKSY-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.19
Rot. Bonds3

About 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid

3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid (PubChem CID 57198479) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid
PubChem CID57198479
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid
SMILESCC1C(=O)OC(=O)C1CCC(=O)O
InChIInChI=1S/C8H10O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyNECLHXZJWFBKSY-UHFFFAOYSA-N
XLogP0.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid?
The IUPAC name of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid (CID 57198479) is 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid?
The canonical SMILES for 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid is CC1C(=O)OC(=O)C1CCC(=O)O.
What is the InChIKey of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid?
The InChIKey is NECLHXZJWFBKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid?
3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid has a molecular weight of 186.16 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,5-dioxooxolan-3-yl)propanoic acid is sourced from PubChem (CID 57198479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).