ethyl (E)-4-methoxy-2-oxobut-3-enoate

C7H10O4 — CID 11829708

IUPACethyl (E)-4-methoxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/OC
InChIInChI=1S/C7H10O4/c1-3-11-7(9)6(8)4-5-10-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyXLAFUVPFOSIKFG-SNAWJCMRSA-N
MW158.15 g/mol
LogP0.28
Rot. Bonds4

About ethyl (E)-4-methoxy-2-oxobut-3-enoate

ethyl (E)-4-methoxy-2-oxobut-3-enoate (PubChem CID 11829708) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is ethyl (E)-4-methoxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-methoxy-2-oxobut-3-enoate
PubChem CID11829708
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameethyl (E)-4-methoxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/OC
InChIInChI=1S/C7H10O4/c1-3-11-7(9)6(8)4-5-10-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyXLAFUVPFOSIKFG-SNAWJCMRSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-methoxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-methoxy-2-oxobut-3-enoate (CID 11829708) is ethyl (E)-4-methoxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-methoxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-methoxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C/OC.
What is the InChIKey of ethyl (E)-4-methoxy-2-oxobut-3-enoate?
The InChIKey is XLAFUVPFOSIKFG-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-11-7(9)6(8)4-5-10-2/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-methoxy-2-oxobut-3-enoate?
ethyl (E)-4-methoxy-2-oxobut-3-enoate has a molecular weight of 158.15 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-methoxy-2-oxobut-3-enoate is sourced from PubChem (CID 11829708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).