1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate

C8H8O5 — CID 173165171

IUPAC1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate
SMILESC=CCC(OC=O)c1coc(=O)o1
InChIInChI=1S/C8H8O5/c1-2-3-6(12-5-9)7-4-11-8(10)13-7/h2,4-6H,1,3H2
InChIKeyVMKFRJGIDPRXSZ-UHFFFAOYSA-N
MW184.15 g/mol
LogP1.02
Rot. Bonds5

About 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate

1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate (PubChem CID 173165171) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate.

Molecular Properties

Compound Name1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate
PubChem CID173165171
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate
SMILESC=CCC(OC=O)c1coc(=O)o1
InChIInChI=1S/C8H8O5/c1-2-3-6(12-5-9)7-4-11-8(10)13-7/h2,4-6H,1,3H2
InChIKeyVMKFRJGIDPRXSZ-UHFFFAOYSA-N
XLogP1.02
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate?
The IUPAC name of 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate (CID 173165171) is 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate.
What is the SMILES notation for 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate?
The canonical SMILES for 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate is C=CCC(OC=O)c1coc(=O)o1.
What is the InChIKey of 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate?
The InChIKey is VMKFRJGIDPRXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-2-3-6(12-5-9)7-4-11-8(10)13-7/h2,4-6H,1,3H2.
What are the key properties of 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate?
1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate has a molecular weight of 184.15 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-dioxol-4-yl)but-3-enyl formate is sourced from PubChem (CID 173165171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).