2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione

C18H22O5 — CID 13464732

IUPAC2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(CC(O)=C2C(=O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C18H22O5/c1-18(2)9-13(20)17(14(21)10-18)12(19)7-11-5-6-15(22-3)16(8-11)23-4/h5-6,8,19H,7,9-10H2,1-4H3
InChIKeyNRCKVKLLZQFNPZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.02
Rot. Bonds4

About 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 13464732) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID13464732
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(CC(O)=C2C(=O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C18H22O5/c1-18(2)9-13(20)17(14(21)10-18)12(19)7-11-5-6-15(22-3)16(8-11)23-4/h5-6,8,19H,7,9-10H2,1-4H3
InChIKeyNRCKVKLLZQFNPZ-UHFFFAOYSA-N
XLogP3.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione 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-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135439409
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 56560160
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
CID 135439376
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)ethanone
CID 43339993
1-[(3,4-dimethoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 79424763
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
(2,5-dihydroxypyrrol-1-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 54544586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 13464732) is 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(CC(O)=C2C(=O)CC(C)(C)CC2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NRCKVKLLZQFNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-18(2)9-13(20)17(14(21)10-18)12(19)7-11-5-6-15(22-3)16(8-11)23-4/h5-6,8,19H,7,9-10H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 318.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-1-hydroxyethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 13464732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).