5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione

C14H18O3 — CID 61308565

IUPAC5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C14H18O3/c1-3-17-8-7-13(15)10-14(16)12-6-4-5-11(2)9-12/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyXOFWYSRGKSEBHN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.56
Rot. Bonds7

About 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione

5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione (PubChem CID 61308565) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
PubChem CID61308565
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1cccc(C)c1
InChIInChI=1S/C14H18O3/c1-3-17-8-7-13(15)10-14(16)12-6-4-5-11(2)9-12/h4-6,9H,3,7-8,10H2,1-2H3
InChIKeyXOFWYSRGKSEBHN-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.56
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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Related Compounds

5-methoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308941
5-ethoxy-1-pyridin-4-ylpentane-1,3-dione
CID 43139027
5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
CID 43321496
5-ethoxy-1-(4-fluorophenyl)pentane-1,3-dione
CID 43138983
5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
CID 43321492
1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
CID 43321491
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione?
The IUPAC name of 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione (CID 61308565) is 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione.
What is the SMILES notation for 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione?
The canonical SMILES for 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione is CCOCCC(=O)CC(=O)c1cccc(C)c1.
What is the InChIKey of 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione?
The InChIKey is XOFWYSRGKSEBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-8-7-13(15)10-14(16)12-6-4-5-11(2)9-12/h4-6,9H,3,7-8,10H2,1-2H3.
What are the key properties of 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione?
5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione has a molecular weight of 234.29 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione is sourced from PubChem (CID 61308565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).