4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

C17H19ClO2 — CID 141308163

IUPAC4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1(O)C(=O)C(=Cc2ccc(Cl)cc2)C2CC1C2(C)C
InChIInChI=1S/C17H19ClO2/c1-16(2)13-9-14(16)17(3,20)15(19)12(13)8-10-4-6-11(18)7-5-10/h4-8,13-14,20H,9H2,1-3H3
InChIKeyBGZIMRYKLORBRR-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.72
Rot. Bonds1

About 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 141308163) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
PubChem CID141308163
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1(O)C(=O)C(=Cc2ccc(Cl)cc2)C2CC1C2(C)C
InChIInChI=1S/C17H19ClO2/c1-16(2)13-9-14(16)17(3,20)15(19)12(13)8-10-4-6-11(18)7-5-10/h4-8,13-14,20H,9H2,1-3H3
InChIKeyBGZIMRYKLORBRR-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorobenzylidene)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 11835246
2-Hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one
CID 141308159
4-Benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308160
[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 11246604
(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
CID 11438552
(8R,9R,10R,13S,14S)-16-[(4-chlorophenyl)methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 90935310
3-[(4-Chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
CID 19771303
3-[5-(4-Chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 58509735
3-[5-(4-Chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one
CID 67374915
(3E,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 68965257
(3Z,4aS,5S)-3-[(4-chlorophenyl)methylidene]-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 68965259
3-[5-(4-Chlorophenyl)-2-methylphenyl]-4-hydroxy-8-propylspiro[4.5]dec-3-en-2-one
CID 69669495

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (CID 141308163) is 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is CC1(O)C(=O)C(=Cc2ccc(Cl)cc2)C2CC1C2(C)C.
What is the InChIKey of 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is BGZIMRYKLORBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-16(2)13-9-14(16)17(3,20)15(19)12(13)8-10-4-6-11(18)7-5-10/h4-8,13-14,20H,9H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 290.79 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 141308163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).