3-(4-ethylphenoxy)pentane-2,4-dione

C13H16O3 — CID 86102382

IUPAC3-(4-ethylphenoxy)pentane-2,4-dione
SMILESCCc1ccc(OC(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C13H16O3/c1-4-11-5-7-12(8-6-11)16-13(9(2)14)10(3)15/h5-8,13H,4H2,1-3H3
InChIKeyIMVSLTGJLZGUOM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds5

About 3-(4-ethylphenoxy)pentane-2,4-dione

3-(4-ethylphenoxy)pentane-2,4-dione (PubChem CID 86102382) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(4-ethylphenoxy)pentane-2,4-dione.

Molecular Properties

Compound Name3-(4-ethylphenoxy)pentane-2,4-dione
PubChem CID86102382
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(4-ethylphenoxy)pentane-2,4-dione
SMILESCCc1ccc(OC(C(C)=O)C(C)=O)cc1
InChIInChI=1S/C13H16O3/c1-4-11-5-7-12(8-6-11)16-13(9(2)14)10(3)15/h5-8,13H,4H2,1-3H3
InChIKeyIMVSLTGJLZGUOM-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
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

4-(4-ethylphenoxy)pentan-2-one
CID 64698154
2-(4-ethylphenoxy)pentan-3-one
CID 64866307
3-(4-ethylphenoxy)butanoic acid
CID 43535961
N-(4-acetamidophenyl)-2-(4-ethylphenoxy)propanamide
CID 4953258
1-(4-ethylphenoxy)propan-2-one
CID 21325379
methyl 3-(4-ethylphenoxy)butanoate
CID 43535962
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
butyl (2S)-2-(4-ethylphenoxy)propanoate
CID 71346852
2-(4-ethylphenoxy)-N-(2-methylpropyl)propanamide
CID 60675159
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
(4-ethylphenyl) carbamate
CID 1269945
2-(4-bromophenoxy)-N-(4-ethylphenyl)propanamide
CID 132791420

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenoxy)pentane-2,4-dione?
The IUPAC name of 3-(4-ethylphenoxy)pentane-2,4-dione (CID 86102382) is 3-(4-ethylphenoxy)pentane-2,4-dione.
What is the SMILES notation for 3-(4-ethylphenoxy)pentane-2,4-dione?
The canonical SMILES for 3-(4-ethylphenoxy)pentane-2,4-dione is CCc1ccc(OC(C(C)=O)C(C)=O)cc1.
What is the InChIKey of 3-(4-ethylphenoxy)pentane-2,4-dione?
The InChIKey is IMVSLTGJLZGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-11-5-7-12(8-6-11)16-13(9(2)14)10(3)15/h5-8,13H,4H2,1-3H3.
What are the key properties of 3-(4-ethylphenoxy)pentane-2,4-dione?
3-(4-ethylphenoxy)pentane-2,4-dione has a molecular weight of 220.27 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenoxy)pentane-2,4-dione is sourced from PubChem (CID 86102382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).