2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C11H17NO3 — CID 135410672

IUPAC2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCON=CC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C11H17NO3/c1-4-15-12-7-8-9(13)5-11(2,3)6-10(8)14/h7,13H,4-6H2,1-3H3
InChIKeyMSAXLRZRICUGMK-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.21
Rot. Bonds3

About 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135410672) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135410672
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCON=CC1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C11H17NO3/c1-4-15-12-7-8-9(13)5-11(2,3)6-10(8)14/h7,13H,4-6H2,1-3H3
InChIKeyMSAXLRZRICUGMK-UHFFFAOYSA-N
XLogP2.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-4-methylpentanoic acid
CID 136765091
2-(cyclopentyliminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135530987
methyl (1S)-3-(ethoxyiminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136766724
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
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 3970046
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468
3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
CID 135465739
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
2-[[(2E,4Z)-6-bromohexa-2,4-dien-3-yl]iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137203918
3-hydroxy-5,5-dimethyl-2-(piperidin-1-ium-4-ylmethyliminomethyl)cyclohex-2-en-1-one
CID 135475030
3-hydroxy-5,5-dimethyl-2-[(2-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135458971

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135410672) is 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCON=CC1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is MSAXLRZRICUGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-15-12-7-8-9(13)5-11(2,3)6-10(8)14/h7,13H,4-6H2,1-3H3.
What are the key properties of 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 211.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxyiminomethyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135410672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).