6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C14H21NO4 — CID 57045005

IUPAC6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESC/C(=N\CCO)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H21NO4/c1-8(15-6-7-16)9-10(17)13(2,3)12(19)14(4,5)11(9)18/h9,16H,6-7H2,1-5H3/b15-8+
InChIKeyFXEKRUXPBNIUGW-OVCLIPMQSA-N
MW267.32 g/mol
LogP0.83
Rot. Bonds3

About 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 57045005) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID57045005
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESC/C(=N\CCO)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H21NO4/c1-8(15-6-7-16)9-10(17)13(2,3)12(19)14(4,5)11(9)18/h9,16H,6-7H2,1-5H3/b15-8+
InChIKeyFXEKRUXPBNIUGW-OVCLIPMQSA-N
XLogP0.83
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Hydroxybutan-2-yliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 78473321
2-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 6919255
5-(2-Hydroxyethylimino)-3,3-dimethylcyclohexan-1-one
CID 7013254
2-[N-(3-hydroxypropyl)-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 123639132
2-(2-Hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
2-[C-ethyl-N-[(2S)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7099293
2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7099294
(2S)-2-butanoyl-3-[(2R)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one
CID 7307929
(2R)-2-butanoyl-3-[(2S)-1-hydroxybutan-2-yl]imino-5,5-dimethylcyclohexan-1-one
CID 7335089
(2S)-2-butanoyl-3-(2-hydroxyethylimino)-5,5-dimethylcyclohexan-1-one
CID 7335091
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7335117
2-[[(2R)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7335118

Frequently Asked Questions

What is the IUPAC name of 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 57045005) is 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is C/C(=N\CCO)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is FXEKRUXPBNIUGW-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(15-6-7-16)9-10(17)13(2,3)12(19)14(4,5)11(9)18/h9,16H,6-7H2,1-5H3/b15-8+.
What are the key properties of 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 267.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 57045005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).