ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate

C12H14O7 — CID 5363075

IUPACethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate
SMILESCCOC(=O)/C(O)=C(\C(C)=O)C1(C)CC(=O)C(=O)O1
InChIInChI=1S/C12H14O7/c1-4-18-11(17)9(15)8(6(2)13)12(3)5-7(14)10(16)19-12/h15H,4-5H2,1-3H3/b9-8-
InChIKeyFYEKIDIMYHXDKF-HJWRWDBZSA-N
MW270.24 g/mol
LogP0.23
Rot. Bonds4

About ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate

ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate (PubChem CID 5363075) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate
PubChem CID5363075
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Nameethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate
SMILESCCOC(=O)/C(O)=C(\C(C)=O)C1(C)CC(=O)C(=O)O1
InChIInChI=1S/C12H14O7/c1-4-18-11(17)9(15)8(6(2)13)12(3)5-7(14)10(16)19-12/h15H,4-5H2,1-3H3/b9-8-
InChIKeyFYEKIDIMYHXDKF-HJWRWDBZSA-N
XLogP0.23
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate?
The IUPAC name of ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate (CID 5363075) is ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate?
The canonical SMILES for ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate is CCOC(=O)/C(O)=C(\C(C)=O)C1(C)CC(=O)C(=O)O1.
What is the InChIKey of ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate?
The InChIKey is FYEKIDIMYHXDKF-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H14O7/c1-4-18-11(17)9(15)8(6(2)13)12(3)5-7(14)10(16)19-12/h15H,4-5H2,1-3H3/b9-8-.
What are the key properties of ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate?
ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate has a molecular weight of 270.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-hydroxy-3-(2-methyl-4,5-dioxooxolan-2-yl)-4-oxopent-2-enoate is sourced from PubChem (CID 5363075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).