2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one

C16H20O2 — CID 160648622

IUPAC2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one
SMILESCC(C)(C)C(=O)C1(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H20O2/c1-15(2,3)14(18)16(9-10-16)13(17)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyRKCURUWJBLPFKB-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.19
Rot. Bonds4

About 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one

2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one (PubChem CID 160648622) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one
PubChem CID160648622
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one
SMILESCC(C)(C)C(=O)C1(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H20O2/c1-15(2,3)14(18)16(9-10-16)13(17)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyRKCURUWJBLPFKB-UHFFFAOYSA-N
XLogP3.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one (CID 160648622) is 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one is CC(C)(C)C(=O)C1(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one?
The InChIKey is RKCURUWJBLPFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-15(2,3)14(18)16(9-10-16)13(17)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one?
2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[1-(2-phenylacetyl)cyclopropyl]propan-1-one is sourced from PubChem (CID 160648622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).