1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone

C17H22O — CID 71058630

IUPAC1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C2(C=C(C)C)CC2(C)C)c1
InChIInChI=1S/C17H22O/c1-12(2)10-17(11-16(17,4)5)15-8-6-7-14(9-15)13(3)18/h6-10H,11H2,1-5H3
InChIKeyONUPIYBTAUPCSQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.52
Rot. Bonds3

About 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone

1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone (PubChem CID 71058630) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone
PubChem CID71058630
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C2(C=C(C)C)CC2(C)C)c1
InChIInChI=1S/C17H22O/c1-12(2)10-17(11-16(17,4)5)15-8-6-7-14(9-15)13(3)18/h6-10H,11H2,1-5H3
InChIKeyONUPIYBTAUPCSQ-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1-(difluoromethyl)cyclopropyl]phenyl]ethanone
CID 84723110
1-[3-(4-hydroxyoxan-4-yl)phenyl]ethanone
CID 105475536
1-[3-[1-(ethylsulfonylmethyl)cyclopropyl]phenyl]ethanone
CID 115049561
1-[3-(3-fluorothiolan-3-yl)phenyl]ethanone
CID 84725536
1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 84693841
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
1-[3-(3-fluoropiperidin-3-yl)phenyl]ethanone
CID 105477579
1-[3-(9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287178
N-(3-acetylphenyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731195
1-(3-hydroxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 131320664
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone (CID 71058630) is 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone is CC(=O)c1cccc(C2(C=C(C)C)CC2(C)C)c1.
What is the InChIKey of 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone?
The InChIKey is ONUPIYBTAUPCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-12(2)10-17(11-16(17,4)5)15-8-6-7-14(9-15)13(3)18/h6-10H,11H2,1-5H3.
What are the key properties of 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone?
1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone has a molecular weight of 242.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropyl]phenyl]ethanone is sourced from PubChem (CID 71058630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).