2-(3-oxo-3-phenylpropyl)cycloheptan-1-one

C16H20O2 — CID 10824211

IUPAC2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
SMILESO=C(CCC1CCCCCC1=O)c1ccccc1
InChIInChI=1S/C16H20O2/c17-15-10-6-2-5-9-14(15)11-12-16(18)13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeyOLSCKBFYJKUJKO-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.80
Rot. Bonds4

About 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one

2-(3-oxo-3-phenylpropyl)cycloheptan-1-one (PubChem CID 10824211) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
PubChem CID10824211
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-(3-oxo-3-phenylpropyl)cycloheptan-1-one
SMILESO=C(CCC1CCCCCC1=O)c1ccccc1
InChIInChI=1S/C16H20O2/c17-15-10-6-2-5-9-14(15)11-12-16(18)13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeyOLSCKBFYJKUJKO-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 2751330
(2R)-2-(3-oxo-3-phenylpropyl)cyclohexan-1-one
CID 712460
3-[(1R)-2-oxocyclododecyl]propanoic acid
CID 7018981
2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 101408905
3-(2-oxocyclododecyl)propanoyl chloride
CID 54316934
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
3-(3-oxo-3-phenylpropyl)pyrrolidin-2-one
CID 59078984
N-benzyl-N-tert-butyl-3-(2-oxocyclohexyl)propanamide
CID 171989434
4-(2-oxocyclohexyl)butanoic acid
CID 10559385
2-benzoylcyclotridecan-1-one
CID 101422484
(2R)-2-[2-(4-fluorophenyl)-2-oxoethyl]cycloheptan-1-one
CID 97032911

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one?
The IUPAC name of 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one (CID 10824211) is 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one.
What is the SMILES notation for 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one?
The canonical SMILES for 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one is O=C(CCC1CCCCCC1=O)c1ccccc1.
What is the InChIKey of 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one?
The InChIKey is OLSCKBFYJKUJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c17-15-10-6-2-5-9-14(15)11-12-16(18)13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2.
What are the key properties of 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one?
2-(3-oxo-3-phenylpropyl)cycloheptan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenylpropyl)cycloheptan-1-one is sourced from PubChem (CID 10824211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).