2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

C17H20O4 — CID 170984767

IUPAC2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(CC(O)=C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H20O4/c1-17(2)9-14(19)16(15(20)10-17)13(18)8-11-4-6-12(21-3)7-5-11/h4-7,18H,8-10H2,1-3H3
InChIKeyOUKHRTONURGVOI-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.01
Rot. Bonds3

About 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 170984767) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID170984767
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(CC(O)=C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H20O4/c1-17(2)9-14(19)16(15(20)10-17)13(18)8-11-4-6-12(21-3)7-5-11/h4-7,18H,8-10H2,1-3H3
InChIKeyOUKHRTONURGVOI-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 13464732
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(4-methoxyphenyl)acetohydrazide
CID 3859114
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
3-(1-hydroxy-2-naphthalen-2-ylethylidene)-6-methoxy-1H-inden-2-one
CID 175421583
2-[[(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135608787
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276
3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135444406
N-[1-(hydroxymethyl)cyclopropyl]-2-(4-methoxyphenyl)acetamide
CID 113337518
(2E)-2-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3-(4-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135421530
N-[2-(4-methoxyphenyl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56738107
(1R,2S,3R,4S)-1,3,4-trihydroxy-2-[(4-methoxyphenyl)methyl]-5-oxocyclohexane-1-carboxylic acid
CID 46842304

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 170984767) is 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(CC(O)=C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is OUKHRTONURGVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-17(2)9-14(19)16(15(20)10-17)13(18)8-11-4-6-12(21-3)7-5-11/h4-7,18H,8-10H2,1-3H3.
What are the key properties of 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 288.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 170984767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).