3-oxopent-4-enyl formate

C6H8O3 — CID 21299965

IUPAC3-oxopent-4-enyl formate
SMILESC=CC(=O)CCOC=O
InChIInChI=1S/C6H8O3/c1-2-6(8)3-4-9-5-7/h2,5H,1,3-4H2
InChIKeyBBEXWIJFHBVXFX-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds5

About 3-oxopent-4-enyl formate

3-oxopent-4-enyl formate (PubChem CID 21299965) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-oxopent-4-enyl formate.

Molecular Properties

Compound Name3-oxopent-4-enyl formate
PubChem CID21299965
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-oxopent-4-enyl formate
SMILESC=CC(=O)CCOC=O
InChIInChI=1S/C6H8O3/c1-2-6(8)3-4-9-5-7/h2,5H,1,3-4H2
InChIKeyBBEXWIJFHBVXFX-UHFFFAOYSA-N
XLogP0.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxopent-4-enyl formate?
The IUPAC name of 3-oxopent-4-enyl formate (CID 21299965) is 3-oxopent-4-enyl formate.
What is the SMILES notation for 3-oxopent-4-enyl formate?
The canonical SMILES for 3-oxopent-4-enyl formate is C=CC(=O)CCOC=O.
What is the InChIKey of 3-oxopent-4-enyl formate?
The InChIKey is BBEXWIJFHBVXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-6(8)3-4-9-5-7/h2,5H,1,3-4H2.
What are the key properties of 3-oxopent-4-enyl formate?
3-oxopent-4-enyl formate has a molecular weight of 128.13 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopent-4-enyl formate is sourced from PubChem (CID 21299965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).