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

C8H12O4 — CID 18522583

IUPACpropyl (E)-4-methoxy-2-oxobut-3-enoate
SMILESCCCOC(=O)C(=O)/C=C/OC
InChIInChI=1S/C8H12O4/c1-3-5-12-8(10)7(9)4-6-11-2/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyIDFRKXFAOHYIKD-GQCTYLIASA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds5

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

propyl (E)-4-methoxy-2-oxobut-3-enoate (PubChem CID 18522583) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is propyl (E)-4-methoxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namepropyl (E)-4-methoxy-2-oxobut-3-enoate
PubChem CID18522583
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namepropyl (E)-4-methoxy-2-oxobut-3-enoate
SMILESCCCOC(=O)C(=O)/C=C/OC
InChIInChI=1S/C8H12O4/c1-3-5-12-8(10)7(9)4-6-11-2/h4,6H,3,5H2,1-2H3/b6-4+
InChIKeyIDFRKXFAOHYIKD-GQCTYLIASA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
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 propyl (E)-4-methoxy-2-oxobut-3-enoate?
The IUPAC name of propyl (E)-4-methoxy-2-oxobut-3-enoate (CID 18522583) is propyl (E)-4-methoxy-2-oxobut-3-enoate.
What is the SMILES notation for propyl (E)-4-methoxy-2-oxobut-3-enoate?
The canonical SMILES for propyl (E)-4-methoxy-2-oxobut-3-enoate is CCCOC(=O)C(=O)/C=C/OC.
What is the InChIKey of propyl (E)-4-methoxy-2-oxobut-3-enoate?
The InChIKey is IDFRKXFAOHYIKD-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O4/c1-3-5-12-8(10)7(9)4-6-11-2/h4,6H,3,5H2,1-2H3/b6-4+.
What are the key properties of propyl (E)-4-methoxy-2-oxobut-3-enoate?
propyl (E)-4-methoxy-2-oxobut-3-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-4-methoxy-2-oxobut-3-enoate is sourced from PubChem (CID 18522583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).