1-(2-ethoxyphenyl)pentane-1,3-dione

C13H16O3 — CID 28896176

IUPAC1-(2-ethoxyphenyl)pentane-1,3-dione
SMILESCCOc1ccccc1C(=O)CC(=O)CC
InChIInChI=1S/C13H16O3/c1-3-10(14)9-12(15)11-7-5-6-8-13(11)16-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyLODITPZISSWPBV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.64
Rot. Bonds6

About 1-(2-ethoxyphenyl)pentane-1,3-dione

1-(2-ethoxyphenyl)pentane-1,3-dione (PubChem CID 28896176) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)pentane-1,3-dione
PubChem CID28896176
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(2-ethoxyphenyl)pentane-1,3-dione
SMILESCCOc1ccccc1C(=O)CC(=O)CC
InChIInChI=1S/C13H16O3/c1-3-10(14)9-12(15)11-7-5-6-8-13(11)16-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyLODITPZISSWPBV-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-3-oxopropanoic acid
CID 170886850
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899
3-(2-ethoxyphenyl)-3-oxopropanamide
CID 76851157
1-(2-ethoxyphenyl)-2-methylsulfonylethanone
CID 62784939
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2-ethoxybenzoyl bromide
CID 19426336
2-ethoxybenzoic acid;zinc
CID 172723273
2-[[2-(2-ethoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 62051399
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
3-(dimethylamino)-1-(2-ethoxyphenyl)propan-1-one
CID 115345793
2-ethoxy-N-[4-(propanoylamino)phenyl]benzamide
CID 17204882
2-(cyclopropylamino)-1-(2-ethoxyphenyl)ethanone
CID 82102218

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)pentane-1,3-dione?
The IUPAC name of 1-(2-ethoxyphenyl)pentane-1,3-dione (CID 28896176) is 1-(2-ethoxyphenyl)pentane-1,3-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)pentane-1,3-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)pentane-1,3-dione is CCOc1ccccc1C(=O)CC(=O)CC.
What is the InChIKey of 1-(2-ethoxyphenyl)pentane-1,3-dione?
The InChIKey is LODITPZISSWPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-10(14)9-12(15)11-7-5-6-8-13(11)16-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)pentane-1,3-dione?
1-(2-ethoxyphenyl)pentane-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)pentane-1,3-dione is sourced from PubChem (CID 28896176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).