2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione

C19H24O6 — CID 52950803

IUPAC2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(OC)c(C2CC(=O)C(C(=O)C(C)C)C(=O)C2)c(OC)c1
InChIInChI=1S/C19H24O6/c1-10(2)19(22)18-13(20)6-11(7-14(18)21)17-15(24-4)8-12(23-3)9-16(17)25-5/h8-11,18H,6-7H2,1-5H3
InChIKeyHVQQUPATDJSVLD-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.57
Rot. Bonds6

About 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione

2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione (PubChem CID 52950803) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione
PubChem CID52950803
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione
SMILESCOc1cc(OC)c(C2CC(=O)C(C(=O)C(C)C)C(=O)C2)c(OC)c1
InChIInChI=1S/C19H24O6/c1-10(2)19(22)18-13(20)6-11(7-14(18)21)17-15(24-4)8-12(23-3)9-16(17)25-5/h8-11,18H,6-7H2,1-5H3
InChIKeyHVQQUPATDJSVLD-UHFFFAOYSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(2,4,6-trimethoxyphenyl)pyrrolidin-2-one
CID 154196757
methyl 2-(1,3-dioxolan-2-yl)-3,5-dimethoxybenzoate
CID 170874053
propan-2-yl 2-(2,4,6-trimethoxyphenyl)acetate
CID 96708288
2-(5,7-dimethoxy-3-oxo-1,2-dihydroinden-1-yl)-N-methylacetamide
CID 82160021
(1R,3aR,8bS)-6,8-dimethoxy-1-propan-2-yl-1,2,3a,8b-tetrahydrocyclopenta[b][1]benzofuran-3-one
CID 11311922
methyl (2S,3R)-1-methyl-5-oxo-3-(2,4,6-trimethoxyphenyl)pyrrolidine-2-carboxylate
CID 67165242
diethyl 2-[(1S)-6,8-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalen-1-yl]propanedioate
CID 101471939
[2-(hydroxymethyl)-5-(2,4,6-trimethoxyphenyl)-1,3-dioxan-2-yl]methanol
CID 132605134
(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
CID 86312414
2,4,6,8-tetramethoxy-5-(2,4,6-trimethoxyphenyl)-5H-benzo[d][1,3]benzodioxocine
CID 70993959
(1S)-1-[(1R,2R)-2-(2,4,6-trimethoxyphenyl)cyclopropyl]ethanamine
CID 124552560
5,7-dimethoxy-4-methyl-4H-chromen-3-one;3,5-dimethoxyphenol;ethane
CID 143904324

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione (CID 52950803) is 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione is COc1cc(OC)c(C2CC(=O)C(C(=O)C(C)C)C(=O)C2)c(OC)c1.
What is the InChIKey of 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione?
The InChIKey is HVQQUPATDJSVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-10(2)19(22)18-13(20)6-11(7-14(18)21)17-15(24-4)8-12(23-3)9-16(17)25-5/h8-11,18H,6-7H2,1-5H3.
What are the key properties of 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione?
2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione has a molecular weight of 348.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)-5-(2,4,6-trimethoxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 52950803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).