[2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate

C15H18O3 — CID 122589209

IUPAC[2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate
SMILESCC(C)(CC=O)c1ccccc1OC(=O)C1CC1
InChIInChI=1S/C15H18O3/c1-15(2,9-10-16)12-5-3-4-6-13(12)18-14(17)11-7-8-11/h3-6,10-11H,7-9H2,1-2H3
InChIKeyLUWRAZFQHNXGQT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.87
Rot. Bonds5

About [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate

[2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate (PubChem CID 122589209) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate
PubChem CID122589209
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate
SMILESCC(C)(CC=O)c1ccccc1OC(=O)C1CC1
InChIInChI=1S/C15H18O3/c1-15(2,9-10-16)12-5-3-4-6-13(12)18-14(17)11-7-8-11/h3-6,10-11H,7-9H2,1-2H3
InChIKeyLUWRAZFQHNXGQT-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate (CID 122589209) is [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate is CC(C)(CC=O)c1ccccc1OC(=O)C1CC1.
What is the InChIKey of [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate?
The InChIKey is LUWRAZFQHNXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,9-10-16)12-5-3-4-6-13(12)18-14(17)11-7-8-11/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate?
[2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-oxobutan-2-yl)phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 122589209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).