1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one

C16H20O2 — CID 166607059

IUPAC1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)C12CC(CC1CO)C2
InChIInChI=1S/C16H20O2/c17-11-14-8-13-9-16(14,10-13)15(18)7-6-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2
InChIKeyUUEUMSRQBXKUIT-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one

1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one (PubChem CID 166607059) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one
PubChem CID166607059
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)C12CC(CC1CO)C2
InChIInChI=1S/C16H20O2/c17-11-14-8-13-9-16(14,10-13)15(18)7-6-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2
InChIKeyUUEUMSRQBXKUIT-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenylbicyclo(2.1.1)hexane-1-carboxylic acid
CID 132372755
(1S,5R)-1-(hydroxymethyl)-4-phenylspiro[4.5]deca-3,9-dien-8-one
CID 127037847
(2S,3R)-2-(hydroxymethyl)spiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
CID 127038877
(3s,4s)-3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentanone
CID 11481188
1-(4-Fluorophenyl)bicyclo(2.1.1)hexane-5-carboxylic acid
CID 132427850
1-(4-Fluorophenyl)bicyclo[2.1.1]hexane-2-carboxylic acid
CID 165605026
(1S,5S)-4-(4-fluorophenyl)-1-(hydroxymethyl)spiro[4.5]deca-3,6,8-trien-10-one
CID 132493399
rac-2,2,2-Trifluoroethyl 1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
CID 166607013
1-[1-(1-Hydroxybutyl)cyclobutyl]-2-phenylethanone
CID 544078
1-[1-(1-Hydroxy-butyl)-cyclopentyl]-2-phenyl-ethanone
CID 550224
(2R,5R,10S)-10-hydroxy-2-phenylspiro[4.5]decane-4,9-dione
CID 139254968
3-(3-Fluorophenyl)-4-(hydroxymethyl)cyclopentan-1-one
CID 11401521

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one (CID 166607059) is 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)C12CC(CC1CO)C2.
What is the InChIKey of 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one?
The InChIKey is UUEUMSRQBXKUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c17-11-14-8-13-9-16(14,10-13)15(18)7-6-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2.
What are the key properties of 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one?
1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one has a molecular weight of 244.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-1-bicyclo[2.1.1]hexanyl]-3-phenylpropan-1-one is sourced from PubChem (CID 166607059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).