prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate

C9H12O4 — CID 11171379

IUPACprop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate
SMILESC=CCOC(=O)CC(=O)/C=C/OC
InChIInChI=1S/C9H12O4/c1-3-5-13-9(11)7-8(10)4-6-12-2/h3-4,6H,1,5,7H2,2H3/b6-4+
InChIKeyXAAPINKJXCFKLC-GQCTYLIASA-N
MW184.19 g/mol
LogP0.83
Rot. Bonds6

About prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate

prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate (PubChem CID 11171379) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate
PubChem CID11171379
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameprop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate
SMILESC=CCOC(=O)CC(=O)/C=C/OC
InChIInChI=1S/C9H12O4/c1-3-5-13-9(11)7-8(10)4-6-12-2/h3-4,6H,1,5,7H2,2H3/b6-4+
InChIKeyXAAPINKJXCFKLC-GQCTYLIASA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate?
The IUPAC name of prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate (CID 11171379) is prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate.
What is the SMILES notation for prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate?
The canonical SMILES for prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate is C=CCOC(=O)CC(=O)/C=C/OC.
What is the InChIKey of prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate?
The InChIKey is XAAPINKJXCFKLC-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12O4/c1-3-5-13-9(11)7-8(10)4-6-12-2/h3-4,6H,1,5,7H2,2H3/b6-4+.
What are the key properties of prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate?
prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate is sourced from PubChem (CID 11171379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).