cyclohexanone;ethyl 2-oxoacetate

C10H16O4 — CID 88772549

IUPACcyclohexanone;ethyl 2-oxoacetate
SMILESCCOC(=O)C=O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C4H6O3/c7-6-4-2-1-3-5-6;1-2-7-4(6)3-5/h1-5H2;3H,2H2,1H3
InChIKeyOHYHFJPLZNJCMU-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.27
Rot. Bonds2

About cyclohexanone;ethyl 2-oxoacetate

cyclohexanone;ethyl 2-oxoacetate (PubChem CID 88772549) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is cyclohexanone;ethyl 2-oxoacetate.

Molecular Properties

Compound Namecyclohexanone;ethyl 2-oxoacetate
PubChem CID88772549
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namecyclohexanone;ethyl 2-oxoacetate
SMILESCCOC(=O)C=O.O=C1CCCCC1
InChIInChI=1S/C6H10O.C4H6O3/c7-6-4-2-1-3-5-6;1-2-7-4(6)3-5/h1-5H2;3H,2H2,1H3
InChIKeyOHYHFJPLZNJCMU-UHFFFAOYSA-N
XLogP1.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;ethyl 2-oxoacetate?
The IUPAC name of cyclohexanone;ethyl 2-oxoacetate (CID 88772549) is cyclohexanone;ethyl 2-oxoacetate.
What is the SMILES notation for cyclohexanone;ethyl 2-oxoacetate?
The canonical SMILES for cyclohexanone;ethyl 2-oxoacetate is CCOC(=O)C=O.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;ethyl 2-oxoacetate?
The InChIKey is OHYHFJPLZNJCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C4H6O3/c7-6-4-2-1-3-5-6;1-2-7-4(6)3-5/h1-5H2;3H,2H2,1H3.
What are the key properties of cyclohexanone;ethyl 2-oxoacetate?
cyclohexanone;ethyl 2-oxoacetate has a molecular weight of 200.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;ethyl 2-oxoacetate is sourced from PubChem (CID 88772549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).