2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid

C8H8O3 — CID 169409316

IUPAC2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid
SMILESC=C1C(=O)C=CC1CC(=O)O
InChIInChI=1S/C8H8O3/c1-5-6(4-8(10)11)2-3-7(5)9/h2-3,6H,1,4H2,(H,10,11)
InChIKeyBEXSKYJXCMGECY-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.77
Rot. Bonds2

About 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid

2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid (PubChem CID 169409316) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid
PubChem CID169409316
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid
SMILESC=C1C(=O)C=CC1CC(=O)O
InChIInChI=1S/C8H8O3/c1-5-6(4-8(10)11)2-3-7(5)9/h2-3,6H,1,4H2,(H,10,11)
InChIKeyBEXSKYJXCMGECY-UHFFFAOYSA-N
XLogP0.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid?
The IUPAC name of 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid (CID 169409316) is 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid.
What is the SMILES notation for 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid?
The canonical SMILES for 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid is C=C1C(=O)C=CC1CC(=O)O.
What is the InChIKey of 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid?
The InChIKey is BEXSKYJXCMGECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-5-6(4-8(10)11)2-3-7(5)9/h2-3,6H,1,4H2,(H,10,11).
What are the key properties of 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid?
2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid has a molecular weight of 152.15 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylidene-4-oxocyclopent-2-en-1-yl)acetic acid is sourced from PubChem (CID 169409316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).