3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid

C13H20O4 — CID 70453874

IUPAC3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C)(C(=O)O)C1C=CCC1
InChIInChI=1S/C13H20O4/c1-4-9(2)17-12(16)13(3,11(14)15)10-7-5-6-8-10/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)
InChIKeyIOJCMMFSMNMFDH-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds5

About 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid

3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid (PubChem CID 70453874) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid
PubChem CID70453874
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C)(C(=O)O)C1C=CCC1
InChIInChI=1S/C13H20O4/c1-4-9(2)17-12(16)13(3,11(14)15)10-7-5-6-8-10/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)
InChIKeyIOJCMMFSMNMFDH-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid (CID 70453874) is 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid is CCC(C)OC(=O)C(C)(C(=O)O)C1C=CCC1.
What is the InChIKey of 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid?
The InChIKey is IOJCMMFSMNMFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-9(2)17-12(16)13(3,11(14)15)10-7-5-6-8-10/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15).
What are the key properties of 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid?
3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 70453874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).