1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid

C8H8O4 — CID 18784424

IUPAC1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid
SMILESC=C1CC(=O)C(C)(C(=O)O)C1=O
InChIInChI=1S/C8H8O4/c1-4-3-5(9)8(2,6(4)10)7(11)12/h1,3H2,2H3,(H,11,12)
InChIKeyFJGPRVLCLJJWCO-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.18
Rot. Bonds1

About 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid

1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid (PubChem CID 18784424) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid
PubChem CID18784424
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid
SMILESC=C1CC(=O)C(C)(C(=O)O)C1=O
InChIInChI=1S/C8H8O4/c1-4-3-5(9)8(2,6(4)10)7(11)12/h1,3H2,2H3,(H,11,12)
InChIKeyFJGPRVLCLJJWCO-UHFFFAOYSA-N
XLogP0.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid?
The IUPAC name of 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid (CID 18784424) is 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid?
The canonical SMILES for 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid is C=C1CC(=O)C(C)(C(=O)O)C1=O.
What is the InChIKey of 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid?
The InChIKey is FJGPRVLCLJJWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-3-5(9)8(2,6(4)10)7(11)12/h1,3H2,2H3,(H,11,12).
What are the key properties of 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid?
1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylidene-2,5-dioxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 18784424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).