2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate

C15H18O3 — CID 138594023

IUPAC2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
SMILESCC(C)(OC(=O)CC(=O)C1CC1)c1ccccc1
InChIInChI=1S/C15H18O3/c1-15(2,12-6-4-3-5-7-12)18-14(17)10-13(16)11-8-9-11/h3-7,11H,8-10H2,1-2H3
InChIKeySHWYKPGYGBUSKM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.83
Rot. Bonds5

About 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate

2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate (PubChem CID 138594023) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
PubChem CID138594023
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
SMILESCC(C)(OC(=O)CC(=O)C1CC1)c1ccccc1
InChIInChI=1S/C15H18O3/c1-15(2,12-6-4-3-5-7-12)18-14(17)10-13(16)11-8-9-11/h3-7,11H,8-10H2,1-2H3
InChIKeySHWYKPGYGBUSKM-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
2-phenylpropan-2-yl 2-aminoacetate;2-phenylpropan-2-yl propanoate
CID 160872779
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 70006698
2-phenylpropan-2-yl cyclopent-3-ene-1-carboxylate
CID 59475015
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
trityl cyclopropanecarboxylate
CID 75455178
methyl 2-cyclopropyl-2-phenylpropanoate
CID 131845988
carboxy hydrogen carbonate;2-(2-phenylpropan-2-ylperoxy)propan-2-ylbenzene
CID 175134122
2-phenylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162701201
1-cyclopropyl-4-phenylbutane-1,3-dione
CID 19431038
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate?
The IUPAC name of 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate (CID 138594023) is 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate?
The canonical SMILES for 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate is CC(C)(OC(=O)CC(=O)C1CC1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate?
The InChIKey is SHWYKPGYGBUSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2,12-6-4-3-5-7-12)18-14(17)10-13(16)11-8-9-11/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate?
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate has a molecular weight of 246.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate is sourced from PubChem (CID 138594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).