2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C17H21NO3 — CID 7103664

IUPAC2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
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/h3-6,11,14,19H,7-10H2,1-2H3/b18-11+
InChIKeyFCHFYPXOHFUSHC-WOJGMQOQSA-N
MW287.36 g/mol
LogP2.58
Rot. Bonds4

About 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7103664) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7103664
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
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/h3-6,11,14,19H,7-10H2,1-2H3/b18-11+
InChIKeyFCHFYPXOHFUSHC-WOJGMQOQSA-N
XLogP2.58
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7066092
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
CID 7431560
trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
CID 7335078
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7099307
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7072615
5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
CID 7071490
(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
CID 6973616
(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
CID 6973613
5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione
CID 7431566
4-[3-[(2,2,3,3-tetramethylcyclopropyl)amino]butyl]phenol
CID 79358775

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7103664) is 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(/C=N/CCc2ccc(O)cc2)C(=O)C1.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is FCHFYPXOHFUSHC-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/h3-6,11,14,19H,7-10H2,1-2H3/b18-11+.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 287.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7103664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).