ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate

C10H10O6 — CID 98053578

IUPACethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1C(=O)C(=O)[C@@H](C)C1=O
InChIInChI=1S/C10H10O6/c1-3-16-10(15)9(14)5-6(11)4(2)7(12)8(5)13/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyZOZZQXRJOZKHSK-WHFBIAKZSA-N
MW226.18 g/mol
LogP-0.91
Rot. Bonds3

About ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate

ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate (PubChem CID 98053578) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
PubChem CID98053578
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Nameethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@H]1C(=O)C(=O)[C@@H](C)C1=O
InChIInChI=1S/C10H10O6/c1-3-16-10(15)9(14)5-6(11)4(2)7(12)8(5)13/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyZOZZQXRJOZKHSK-WHFBIAKZSA-N
XLogP-0.91
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1S,3S)-3-octyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
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ethyl 2-(5-methyl-4-oxooxan-3-yl)-2-oxoacetate
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ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
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ethyl 2-[(1R,3R)-3-fluoro-2-oxocyclohexyl]-2-oxoacetate
CID 125453141
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
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ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
ethyl 2-(3-methylidene-2-oxocycloheptyl)-2-oxoacetate
CID 89160047
CID 159370772
CID 159370772
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
CID 66560808
CID 66560808

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate (CID 98053578) is ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate is CCOC(=O)C(=O)[C@@H]1C(=O)C(=O)[C@@H](C)C1=O.
What is the InChIKey of ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
The InChIKey is ZOZZQXRJOZKHSK-WHFBIAKZSA-N. The full InChI is InChI=1S/C10H10O6/c1-3-16-10(15)9(14)5-6(11)4(2)7(12)8(5)13/h4-5H,3H2,1-2H3/t4-,5-/m0/s1.
What are the key properties of ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate?
ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate has a molecular weight of 226.18 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate is sourced from PubChem (CID 98053578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).