3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C17H21NO3 — CID 135449238

IUPAC3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCc2ccc(O)cc2)=C(O)C1
InChIInChI=1S/C17H21NO3/c1-17(2)9-15(20)14(16(21)10-17)11-18-8-7-12-3-5-13(19)6-4-12/h3-6,11,19-20H,7-10H2,1-2H3/b18-11+
InChIKeyGVCRHPRABBIUMD-WOJGMQOQSA-N
MW287.36 g/mol
LogP3.21
Rot. Bonds4

About 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135449238) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135449238
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/CCc2ccc(O)cc2)=C(O)C1
InChIInChI=1S/C17H21NO3/c1-17(2)9-15(20)14(16(21)10-17)11-18-8-7-12-3-5-13(19)6-4-12/h3-6,11,19-20H,7-10H2,1-2H3/b18-11+
InChIKeyGVCRHPRABBIUMD-WOJGMQOQSA-N
XLogP3.21
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-2-{[(2-phenylethyl)amino]methylene}cyclohexane-1,3-dione
CID 135421534
2-{[(2-Hydroxy-2-phenylethyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135427842
2-({[2-(4-Methoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135446659
2-{[(4-Methoxybenzyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135449196
(4S)-4-[2-(dimethylamino)ethyl]-4-(4-hydroxyphenyl)cyclohex-2-en-1-one
CID 90470785
4-(Octyliminomethyl)phenol
CID 137189934
4-[(Dodecylamino)methylidene]cyclohexa-2,5-dien-1-one
CID 135714965
N-(4-hydroxybenzylidene)-n-octadecylamine
CID 135714966
4-(Hexadecyliminomethyl)phenol
CID 139242050
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468
1-Cyclohexyl-2-[(3-fluoro-4-hydroxyphenyl)methylideneamino]ethanone
CID 136603576
2-({[2-(2-Methoxyphenyl)ethyl]amino}methylene)-5,5-dimethyl-1,3-cyclohexanedione
CID 135491553

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135449238) is 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CCc2ccc(O)cc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is GVCRHPRABBIUMD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)9-15(20)14(16(21)10-17)11-18-8-7-12-3-5-13(19)6-4-12/h3-6,11,19-20H,7-10H2,1-2H3/b18-11+.
What are the key properties of 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135449238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).