methyl 3-oxopent-4-enoate

C6H8O3 — CID 11126272

IUPACmethyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OC
InChIInChI=1S/C6H8O3/c1-3-5(7)4-6(8)9-2/h3H,1,4H2,2H3
InChIKeyZQUPQDCVMAQIKI-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds3

About methyl 3-oxopent-4-enoate

methyl 3-oxopent-4-enoate (PubChem CID 11126272) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl 3-oxopent-4-enoate
PubChem CID11126272
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namemethyl 3-oxopent-4-enoate
SMILESC=CC(=O)CC(=O)OC
InChIInChI=1S/C6H8O3/c1-3-5(7)4-6(8)9-2/h3H,1,4H2,2H3
InChIKeyZQUPQDCVMAQIKI-UHFFFAOYSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxopent-4-enoate?
The IUPAC name of methyl 3-oxopent-4-enoate (CID 11126272) is methyl 3-oxopent-4-enoate.
What is the SMILES notation for methyl 3-oxopent-4-enoate?
The canonical SMILES for methyl 3-oxopent-4-enoate is C=CC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-oxopent-4-enoate?
The InChIKey is ZQUPQDCVMAQIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-5(7)4-6(8)9-2/h3H,1,4H2,2H3.
What are the key properties of methyl 3-oxopent-4-enoate?
methyl 3-oxopent-4-enoate has a molecular weight of 128.13 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxopent-4-enoate is sourced from PubChem (CID 11126272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).