2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C15H25NO2 — CID 135718776

IUPAC2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\[C@@H](C)CC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO2/c1-6-10(3)16-11(7-2)14-12(17)8-15(4,5)9-13(14)18/h10,17H,6-9H2,1-5H3/b16-11+/t10-/m0/s1
InChIKeyWRQOVDFWHSUEEM-ADHQNKHFSA-N
MW251.37 g/mol
LogP3.84
Rot. Bonds4

About 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135718776) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135718776
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\[C@@H](C)CC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO2/c1-6-10(3)16-11(7-2)14-12(17)8-15(4,5)9-13(14)18/h10,17H,6-9H2,1-5H3/b16-11+/t10-/m0/s1
InChIKeyWRQOVDFWHSUEEM-ADHQNKHFSA-N
XLogP3.84
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.84
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-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
(2R)-3-hydroxy-2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propanoic acid
CID 135924654
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135539937
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
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
ethyl (2S)-2-amino-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoate
CID 146283314
2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione
CID 135448669
2-[C-(3-ethoxy-3-methylbutyl)-N-(4-methylhex-2-ynyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 166697449

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135718776) is 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/C(=N\[C@@H](C)CC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WRQOVDFWHSUEEM-ADHQNKHFSA-N. The full InChI is InChI=1S/C15H25NO2/c1-6-10(3)16-11(7-2)14-12(17)8-15(4,5)9-13(14)18/h10,17H,6-9H2,1-5H3/b16-11+/t10-/m0/s1.
What are the key properties of 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 251.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135718776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).