ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate

C12H18O4 — CID 177369618

IUPACethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate
SMILESCCCC1CC(=O)CC(=O)C1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-3-5-8-6-9(13)7-10(14)11(8)12(15)16-4-2/h8,11H,3-7H2,1-2H3
InChIKeyCHVLPDBVYHWSGQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds4

About ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate

ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate (PubChem CID 177369618) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate
PubChem CID177369618
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate
SMILESCCCC1CC(=O)CC(=O)C1C(=O)OCC
InChIInChI=1S/C12H18O4/c1-3-5-8-6-9(13)7-10(14)11(8)12(15)16-4-2/h8,11H,3-7H2,1-2H3
InChIKeyCHVLPDBVYHWSGQ-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxocyclohexanecarboxylate
CID 95543
Cmldbu00002581
CID 358296
Cyclohexanepropanoic acid, 2-oxo-, methyl ester
CID 112036
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
Methyl 6-methyl-2,4-cyclohexanedionecarboxylate
CID 4661376
Ethyl 4-oxocyclohexanecarboxylate
CID 317638
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Ethyl 2-[2-(ethylthio)propyl]-4,6-dioxocyclohexanecarboxylate
CID 2834786
Methyl 6-[3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexyl]-6-oxohexanoate
CID 3743979
Dimethyl (R)-2-(3-oxocyclohexyl)malonate
CID 10082482
Diethyl 2-cyclohexylmalonate
CID 240541
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate (CID 177369618) is ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate is CCCC1CC(=O)CC(=O)C1C(=O)OCC.
What is the InChIKey of ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate?
The InChIKey is CHVLPDBVYHWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-8-6-9(13)7-10(14)11(8)12(15)16-4-2/h8,11H,3-7H2,1-2H3.
What are the key properties of ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate?
ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-6-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 177369618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).