5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione

C16H22O3 — CID 43321496

IUPAC5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22O3/c1-5-19-7-6-14(17)10-15(18)16-12(3)8-11(2)9-13(16)4/h8-9H,5-7,10H2,1-4H3
InChIKeySXLHKCSILZGARP-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.18
Rot. Bonds7

About 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione

5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione (PubChem CID 43321496) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
PubChem CID43321496
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22O3/c1-5-19-7-6-14(17)10-15(18)16-12(3)8-11(2)9-13(16)4/h8-9H,5-7,10H2,1-4H3
InChIKeySXLHKCSILZGARP-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
The IUPAC name of 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione (CID 43321496) is 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione.
What is the SMILES notation for 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
The canonical SMILES for 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione is CCOCCC(=O)CC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
The InChIKey is SXLHKCSILZGARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-5-19-7-6-14(17)10-15(18)16-12(3)8-11(2)9-13(16)4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione has a molecular weight of 262.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione is sourced from PubChem (CID 43321496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).