(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid

C₁₁H₁₄O₃ — CID 163113844

About (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid

(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid (PubChem CID 163113844) has the molecular formula C₁₁H₁₄O₃ and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
• PubChem CID: 163113844
• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.09
• IUPAC Name: (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid
• SMILES: C=C1C(=O)C(C)=C(C(C)C)[C@@H]1C(=O)O
• InChI: InChI=1S/C11H14O3/c1-5(2)8-6(3)10(12)7(4)9(8)11(13)14/h5,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1
• InChIKey: TZYRKABFSHPLIU-SECBINFHSA-N
• XLogP: 1.80
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.23
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?

The IUPAC name of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid (CID 163113844) is (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?

The canonical SMILES for (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid is C=C1C(=O)C(C)=C(C(C)C)[C@@H]1C(=O)O.

What is the InChIKey of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?

The InChIKey is TZYRKABFSHPLIU-SECBINFHSA-N. The full InChI is InChI=1S/C11H14O3/c1-5(2)8-6(3)10(12)7(4)9(8)11(13)14/h5,9H,4H2,1-3H3,(H,13,14)/t9-/m1/s1.

What are the key properties of (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid?

(1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 163113844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163113844 — identifiers, structure, computed properties (public domain)

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