2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one

C18H22O2 — CID 141308159

IUPAC2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one
SMILESCc1ccc(C=C2C(=O)C(C)(O)C3CC2C3(C)C)cc1
InChIInChI=1S/C18H22O2/c1-11-5-7-12(8-6-11)9-13-14-10-15(17(14,2)3)18(4,20)16(13)19/h5-9,14-15,20H,10H2,1-4H3
InChIKeyILMPXCZQAUIGED-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.37
Rot. Bonds1

About 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one

2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one (PubChem CID 141308159) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one
PubChem CID141308159
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one
SMILESCc1ccc(C=C2C(=O)C(C)(O)C3CC2C3(C)C)cc1
InChIInChI=1S/C18H22O2/c1-11-5-7-12(8-6-11)9-13-14-10-15(17(14,2)3)18(4,20)16(13)19/h5-9,14-15,20H,10H2,1-4H3
InChIKeyILMPXCZQAUIGED-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.37
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

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CID 71726404
19-Nor-4-hydroxyabieta-8,11,13-trien-7-one
CID 91884799
(1R,4aS,10aR)-1-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 101923613
Saturnispol C
CID 139590668
(1R,4S,7E,9S,10S,12R,16S)-7-benzylidene-16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-en-6-one
CID 163186808
(2-Hydroxyadamant-2-yl)(phenyl)methanone
CID 12812070
1-Benzoyl-2-debenzoyloxytaxol
CID 129721186
(2S,4aS,10aR)-2-hydroxy-4a-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-one
CID 44268130
2-Hydroxy-4-[(4-hydroxyphenyl)methylidene]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308158
4-Benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308160
4-[(4-Chlorophenyl)methylidene]-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308163
[(1S,2R,6R)-2-hydroxy-2-methyl-6-phenylcyclohexyl]-phenylmethanone
CID 11415177

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one?
The IUPAC name of 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one (CID 141308159) is 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one is Cc1ccc(C=C2C(=O)C(C)(O)C3CC2C3(C)C)cc1.
What is the InChIKey of 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one?
The InChIKey is ILMPXCZQAUIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-11-5-7-12(8-6-11)9-13-14-10-15(17(14,2)3)18(4,20)16(13)19/h5-9,14-15,20H,10H2,1-4H3.
What are the key properties of 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one?
2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one has a molecular weight of 270.37 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 141308159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).