2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione

C16H20O4 — CID 165345675

IUPAC2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione
SMILESCOc1ccc(CCC2C(=O)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H20O4/c1-19-12-8-6-11(16(10-12)20-2)7-9-13-14(17)4-3-5-15(13)18/h6,8,10,13H,3-5,7,9H2,1-2H3
InChIKeyBPOYCAVLDKFXDQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.57
Rot. Bonds5

About 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione

2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione (PubChem CID 165345675) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione
PubChem CID165345675
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione
SMILESCOc1ccc(CCC2C(=O)CCCC2=O)c(OC)c1
InChIInChI=1S/C16H20O4/c1-19-12-8-6-11(16(10-12)20-2)7-9-13-14(17)4-3-5-15(13)18/h6,8,10,13H,3-5,7,9H2,1-2H3
InChIKeyBPOYCAVLDKFXDQ-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dimethoxyphenyl)ethyl]cyclopropanamine
CID 62801628
(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 22450684
1-(3-chloro-3-cyclopropylpropyl)-2,4-dimethoxybenzene
CID 64507317
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
3-(2,4-dimethoxyphenyl)propane-1-thiol
CID 94681824
3-[2-(2,4-dimethoxyphenyl)ethyl]-5-methylmorpholine
CID 116685856
2-(2,4-dimethoxyphenyl)ethanesulfinic acid
CID 68550384
1-decyl-2,4-dimethoxybenzene
CID 524862
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
CID 16728700

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione (CID 165345675) is 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione is COc1ccc(CCC2C(=O)CCCC2=O)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione?
The InChIKey is BPOYCAVLDKFXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-19-12-8-6-11(16(10-12)20-2)7-9-13-14(17)4-3-5-15(13)18/h6,8,10,13H,3-5,7,9H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione?
2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione has a molecular weight of 276.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 165345675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).