3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one

C18H21NO3 — CID 170908191

IUPAC3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/C(=N\CC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H21NO3/c1-12(17-14(20)9-18(2,3)10-15(17)21)19-11-16(22)13-7-5-4-6-8-13/h4-8,20H,9-11H2,1-3H3/b19-12+
InChIKeyVOHFZFDJWPWMFC-XDHOZWIPSA-N
MW299.37 g/mol
LogP3.53
Rot. Bonds4

About 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one (PubChem CID 170908191) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
PubChem CID170908191
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one
SMILESC/C(=N\CC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H21NO3/c1-12(17-14(20)9-18(2,3)10-15(17)21)19-11-16(22)13-7-5-4-6-8-13/h4-8,20H,9-11H2,1-3H3/b19-12+
InChIKeyVOHFZFDJWPWMFC-XDHOZWIPSA-N
XLogP3.53
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
2-(N-ethyl-C-methylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 137304062
N-[amino-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzamide
CID 135439385
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135495325
3-hydroxy-5,5-dimethyl-2-(C-phenyl-N-prop-2-enoxycarbonimidoyl)cyclohex-2-en-1-one
CID 173460982
2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626
(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid
CID 136859374
2-[N-benzyl-C-(4-chlorophenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 136716646
(2S)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-4-methylpentanoic acid
CID 140925239
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
CID 135742629
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoic acid
CID 163162428
3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
CID 54771427

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one (CID 170908191) is 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one is C/C(=N\CC(=O)c1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one?
The InChIKey is VOHFZFDJWPWMFC-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12(17-14(20)9-18(2,3)10-15(17)21)19-11-16(22)13-7-5-4-6-8-13/h4-8,20H,9-11H2,1-3H3/b19-12+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one has a molecular weight of 299.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-(C-methyl-N-phenacylcarbonimidoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 170908191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).