ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate

C10H14O5 — CID 59238369

IUPACethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1COCC(C)C1=O
InChIInChI=1S/C10H14O5/c1-3-15-10(13)9(12)7-5-14-4-6(2)8(7)11/h6-7H,3-5H2,1-2H3
InChIKeyMJSGXXBTCXMMEF-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.03
Rot. Bonds3

About ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate

ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate (PubChem CID 59238369) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
PubChem CID59238369
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Nameethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1COCC(C)C1=O
InChIInChI=1S/C10H14O5/c1-3-15-10(13)9(12)7-5-14-4-6(2)8(7)11/h6-7H,3-5H2,1-2H3
InChIKeyMJSGXXBTCXMMEF-UHFFFAOYSA-N
XLogP-0.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate
CID 125453141
tert-butyl (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
CID 177302806
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610
ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
CID 98053578
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
CID 67304517
ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate
CID 89160047
ethyl 1,5-dimethyl-4-oxopiperidine-3-carboxylate
CID 51358492
ethyl (3R,5R)-3,5-dimethylmorpholine-4-carboxylate
CID 13414046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate (CID 59238369) is ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate is CCOC(=O)C(=O)C1COCC(C)C1=O.
What is the InChIKey of ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate?
The InChIKey is MJSGXXBTCXMMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-15-10(13)9(12)7-5-14-4-6(2)8(7)11/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate?
ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate has a molecular weight of 214.22 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate is sourced from PubChem (CID 59238369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).