2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione

C17H22O4 — CID 3970046

IUPAC2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=CC2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C17H22O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h5,18H,6-9H2,1-4H3
InChIKeyXOPUSBXWZDSIRC-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds1

About 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3970046) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3970046
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=CC2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C17H22O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h5,18H,6-9H2,1-4H3
InChIKeyXOPUSBXWZDSIRC-UHFFFAOYSA-N
XLogP3.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135410672
2-(cyclopentyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135530987
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
12-[(2E,4E)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-3-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 162320611
3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
(2S)-3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]propanoic acid
CID 136707678
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
3-hydroxy-2-methoxy-5,5-dimethylcyclohex-2-en-1-one
CID 12551289
(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
2-[(4,6-dichloropyrimidin-5-yl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457746
3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600
[(1S,3R)-3-ethyl-2,2-dimethylcyclobutyl]methyl-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]azanium
CID 7307628

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 3970046) is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=CC2=C(O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is XOPUSBXWZDSIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h5,18H,6-9H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 290.36 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3970046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).