5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione

C11H16O3 — CID 139990116

IUPAC5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
SMILESCCC1CC(=O)C(CC(C)=O)C(=O)C1
InChIInChI=1S/C11H16O3/c1-3-8-5-10(13)9(4-7(2)12)11(14)6-8/h8-9H,3-6H2,1-2H3
InChIKeyRXIFWPHMXBDDSU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.54
Rot. Bonds3

About 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione

5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione (PubChem CID 139990116) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
PubChem CID139990116
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
SMILESCCC1CC(=O)C(CC(C)=O)C(=O)C1
InChIInChI=1S/C11H16O3/c1-3-8-5-10(13)9(4-7(2)12)11(14)6-8/h8-9H,3-6H2,1-2H3
InChIKeyRXIFWPHMXBDDSU-UHFFFAOYSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.54
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

1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 91091948
5-ethyl-2-hydroxycyclohexan-1-one
CID 89053782
1-cyclohexadecylpropan-2-one
CID 175123721
3-(2-oxopropyl)oxolane-2,4-dione
CID 54005196
4-(2-oxopropyl)azetidin-2-one
CID 10887909
acetic acid;ethylcyclopropane
CID 175213909
ethane;1-(4-ethylcyclohexyl)butan-2-one
CID 154679041
1-(1-acetylpiperidin-4-yl)propan-2-one
CID 20685211
1-(2-ethylcyclohexyl)propan-2-one
CID 79429645
3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
CID 21340947
1-[4-(4-ethylphenyl)sulfanylcyclohexyl]propan-2-one
CID 143331044
2-amino-N-(4-ethyl-2-oxocyclohexyl)propanamide
CID 123768972

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
The IUPAC name of 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione (CID 139990116) is 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione is CCC1CC(=O)C(CC(C)=O)C(=O)C1.
What is the InChIKey of 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
The InChIKey is RXIFWPHMXBDDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-8-5-10(13)9(4-7(2)12)11(14)6-8/h8-9H,3-6H2,1-2H3.
What are the key properties of 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(2-oxopropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 139990116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).