6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

C16H20O4 — CID 10401223

IUPAC6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCCC1(CCc2ccc(OC)cc2)CC(=O)CC(=O)O1
InChIInChI=1S/C16H20O4/c1-3-16(11-13(17)10-15(18)20-16)9-8-12-4-6-14(19-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyPEAWBUFVZYPFFD-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.68
Rot. Bonds5

About 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione

6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 10401223) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
PubChem CID10401223
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
SMILESCCC1(CCc2ccc(OC)cc2)CC(=O)CC(=O)O1
InChIInChI=1S/C16H20O4/c1-3-16(11-13(17)10-15(18)20-16)9-8-12-4-6-14(19-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyPEAWBUFVZYPFFD-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

4-[2-(4-methoxyphenyl)ethyl]morpholine-2,6-dione
CID 55237705
1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110349
1-[2-[(1R,2R)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110346
3-[2-(4-methoxyphenyl)ethyl]oxan-3-amine
CID 65445668
6-cyclopentyl-6-[2-(2,4-dimethoxyphenyl)ethyl]oxane-2,4-dione
CID 16728700
2-ethyl-6-methoxy-2-(methoxymethyl)-3H-chromen-4-one
CID 114673860
ethane;1-methoxy-4-propylbenzene
CID 142085762
3-acetyl-3-[2-(4-methoxyphenyl)ethyl]oxolan-2-one
CID 103343663
1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione
CID 167652584
3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
CID 103719445
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
CID 68865846
1-(4-methoxyphenyl)-4,4-dimethylhexan-3-one
CID 114974365

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione (CID 10401223) is 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is CCC1(CCc2ccc(OC)cc2)CC(=O)CC(=O)O1.
What is the InChIKey of 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is PEAWBUFVZYPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-16(11-13(17)10-15(18)20-16)9-8-12-4-6-14(19-2)7-5-12/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione?
6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 276.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 10401223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).