7-phenacylbicyclo[3.3.1]nonan-3-one

C17H20O2 — CID 102002811

IUPAC7-phenacylbicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CC(C1)CC(CC(=O)c1ccccc1)C2
InChIInChI=1S/C17H20O2/c18-16-9-12-6-13(10-16)8-14(7-12)11-17(19)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2
InChIKeyNTKLJBQONMWHEI-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.65
Rot. Bonds3

About 7-phenacylbicyclo[3.3.1]nonan-3-one

7-phenacylbicyclo[3.3.1]nonan-3-one (PubChem CID 102002811) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 7-phenacylbicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name7-phenacylbicyclo[3.3.1]nonan-3-one
PubChem CID102002811
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name7-phenacylbicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CC(C1)CC(CC(=O)c1ccccc1)C2
InChIInChI=1S/C17H20O2/c18-16-9-12-6-13(10-16)8-14(7-12)11-17(19)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2
InChIKeyNTKLJBQONMWHEI-UHFFFAOYSA-N
XLogP3.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-phenacylcyclopentane-1-carboxylic acid
CID 24722332
2-cyclopentyl-1-phenylethanone;hydrochloride
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2-(3-ethylcyclohexyl)-1-phenylethanone
CID 79428507
3-phenacylcyclohexane-1-carboxylic acid
CID 53436258
2-(oxolan-3-yl)-1-phenylethanone
CID 71757170
2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone
CID 70944499
2-(2-bromocyclopropyl)-1-phenylethanone
CID 174508043
(1S,5R)-7-(hydroxymethyl)bicyclo[3.3.1]nonan-3-one
CID 12561268
(3-oxocyclobutyl)methyl benzoate
CID 15531476
2-cyclopentyl-1-(4-phenylphenyl)ethanone
CID 23550345
(4S)-4-phenacyl-3-phenylcyclopent-2-en-1-one
CID 102019954
1-methyl-3-phenacylpyrrolidine-2,5-dione
CID 71420234

Frequently Asked Questions

What is the IUPAC name of 7-phenacylbicyclo[3.3.1]nonan-3-one?
The IUPAC name of 7-phenacylbicyclo[3.3.1]nonan-3-one (CID 102002811) is 7-phenacylbicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 7-phenacylbicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 7-phenacylbicyclo[3.3.1]nonan-3-one is O=C1CC2CC(C1)CC(CC(=O)c1ccccc1)C2.
What is the InChIKey of 7-phenacylbicyclo[3.3.1]nonan-3-one?
The InChIKey is NTKLJBQONMWHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c18-16-9-12-6-13(10-16)8-14(7-12)11-17(19)15-4-2-1-3-5-15/h1-5,12-14H,6-11H2.
What are the key properties of 7-phenacylbicyclo[3.3.1]nonan-3-one?
7-phenacylbicyclo[3.3.1]nonan-3-one has a molecular weight of 256.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenacylbicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 102002811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).