ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate

C13H18O5 — CID 170096989

IUPACethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C(C)=O)(C(C)=O)CCC1=O
InChIInChI=1S/C13H18O5/c1-4-18-12(17)10-7-13(8(2)14,9(3)15)6-5-11(10)16/h10H,4-7H2,1-3H3
InChIKeyNBORWYWHHHCTNX-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.08
Rot. Bonds4

About ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate

ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate (PubChem CID 170096989) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate
PubChem CID170096989
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(C(C)=O)(C(C)=O)CCC1=O
InChIInChI=1S/C13H18O5/c1-4-18-12(17)10-7-13(8(2)14,9(3)15)6-5-11(10)16/h10H,4-7H2,1-3H3
InChIKeyNBORWYWHHHCTNX-UHFFFAOYSA-N
XLogP1.08
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate
CID 57475121
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
ethyl 4-oxoazepane-3-carboxylate;hydrochloride
CID 22386148
ethyl 6-oxo-5-thiaspiro[3.4]octane-7-carboxylate
CID 118990685
ethyl 7-oxospiro[3.5]nonane-2-carboxylate
CID 171536506
ethyl 5-cyano-5-(4-methyl-1,3-thiazol-2-yl)-2-oxocyclohexane-1-carboxylate;1-(4-methyl-1,3-thiazol-2-yl)-4-oxocyclohexane-1-carbonitrile
CID 66783105

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate (CID 170096989) is ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1CC(C(C)=O)(C(C)=O)CCC1=O.
What is the InChIKey of ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is NBORWYWHHHCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-18-12(17)10-7-13(8(2)14,9(3)15)6-5-11(10)16/h10H,4-7H2,1-3H3.
What are the key properties of ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate?
ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-diacetyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 170096989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).