5-(3-ethoxyphenyl)cyclohexane-1,3-dione

C14H16O3 — CID 17122310

IUPAC5-(3-ethoxyphenyl)cyclohexane-1,3-dione
SMILESCCOc1cccc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C14H16O3/c1-2-17-14-5-3-4-10(8-14)11-6-12(15)9-13(16)7-11/h3-5,8,11H,2,6-7,9H2,1H3
InChIKeyBOLYJWFYPQDADU-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.49
Rot. Bonds3

About 5-(3-ethoxyphenyl)cyclohexane-1,3-dione

5-(3-ethoxyphenyl)cyclohexane-1,3-dione (PubChem CID 17122310) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(3-ethoxyphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-ethoxyphenyl)cyclohexane-1,3-dione
PubChem CID17122310
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5-(3-ethoxyphenyl)cyclohexane-1,3-dione
SMILESCCOc1cccc(C2CC(=O)CC(=O)C2)c1
InChIInChI=1S/C14H16O3/c1-2-17-14-5-3-4-10(8-14)11-6-12(15)9-13(16)7-11/h3-5,8,11H,2,6-7,9H2,1H3
InChIKeyBOLYJWFYPQDADU-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.49
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-(3-ethoxyphenyl)-2,2-dimethylcyclobutan-1-one
CID 81415089
3-(3-ethoxyphenyl)-2-methylcyclobutan-1-one
CID 81414960
3-(3-ethoxyphenyl)-2-ethyl-2-methylcyclobutan-1-one
CID 81415576
3-(3-ethoxyphenyl)pyrrolidine
CID 62064360
4-(3-ethoxyphenyl)-5,5-dimethylpyrrolidin-2-one
CID 66107639
3-(3-ethoxyphenyl)pyrrolidine;hydrochloride
CID 169498382
CID 70907515
CID 70907515
1-amino-4-(3-ethoxyphenyl)cyclohexane-1-carboxylic acid
CID 82303248
2-(3-ethoxyphenyl)cyclopropan-1-amine;hydrochloride
CID 71758190
(4S)-4-(3-ethoxyphenyl)-1,3-oxazolidin-2-one
CID 171183868
3-(3-ethoxyphenyl)-2,2-dimethylcyclobutan-1-ol
CID 81415009
4-(3-ethoxyphenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064459

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-ethoxyphenyl)cyclohexane-1,3-dione (CID 17122310) is 5-(3-ethoxyphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-ethoxyphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-ethoxyphenyl)cyclohexane-1,3-dione is CCOc1cccc(C2CC(=O)CC(=O)C2)c1.
What is the InChIKey of 5-(3-ethoxyphenyl)cyclohexane-1,3-dione?
The InChIKey is BOLYJWFYPQDADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-17-14-5-3-4-10(8-14)11-6-12(15)9-13(16)7-11/h3-5,8,11H,2,6-7,9H2,1H3.
What are the key properties of 5-(3-ethoxyphenyl)cyclohexane-1,3-dione?
5-(3-ethoxyphenyl)cyclohexane-1,3-dione has a molecular weight of 232.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 17122310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).