2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C14H23NO2 — CID 156754216

IUPAC2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC/C(=N\CC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-5-7-10(15-6-2)13-11(16)8-14(3,4)9-12(13)17/h16H,5-9H2,1-4H3/b15-10+
InChIKeyVRDNEGRVQVHKIW-XNTDXEJSSA-N
MW237.34 g/mol
LogP3.45
Rot. Bonds4

About 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 156754216) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID156754216
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC/C(=N\CC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C14H23NO2/c1-5-7-10(15-6-2)13-11(16)8-14(3,4)9-12(13)17/h16H,5-9H2,1-4H3/b15-10+
InChIKeyVRDNEGRVQVHKIW-XNTDXEJSSA-N
XLogP3.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135519574
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
3-[3-butylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540170
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
3-hydroxy-2-[N-[3-[3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propylamino]propyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 137310457
ethyl 2-hydroxy-4,4-dimethyl-6-oxo-N-prop-2-enylcyclohexene-1-carboximidothioate
CID 135719181
3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-hydroxyethylimino)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540172
ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
CID 146283314

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 156754216) is 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCC/C(=N\CC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VRDNEGRVQVHKIW-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-7-10(15-6-2)13-11(16)8-14(3,4)9-12(13)17/h16H,5-9H2,1-4H3/b15-10+.
What are the key properties of 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 237.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 156754216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).