buta-1,2-dienyl formate

C5H6O2 — CID 57275414

IUPACbuta-1,2-dienyl formate
SMILESCC=C=COC=O
InChIInChI=1S/C5H6O2/c1-2-3-4-7-5-6/h2,4-5H,1H3
InChIKeyCIQBPJWUEGZEKI-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.85
Rot. Bonds2

About buta-1,2-dienyl formate

buta-1,2-dienyl formate (PubChem CID 57275414) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is buta-1,2-dienyl formate.

Molecular Properties

Compound Namebuta-1,2-dienyl formate
PubChem CID57275414
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Namebuta-1,2-dienyl formate
SMILESCC=C=COC=O
InChIInChI=1S/C5H6O2/c1-2-3-4-7-5-6/h2,4-5H,1H3
InChIKeyCIQBPJWUEGZEKI-UHFFFAOYSA-N
XLogP0.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,2-dienyl formate?
The IUPAC name of buta-1,2-dienyl formate (CID 57275414) is buta-1,2-dienyl formate.
What is the SMILES notation for buta-1,2-dienyl formate?
The canonical SMILES for buta-1,2-dienyl formate is CC=C=COC=O.
What is the InChIKey of buta-1,2-dienyl formate?
The InChIKey is CIQBPJWUEGZEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-2-3-4-7-5-6/h2,4-5H,1H3.
What are the key properties of buta-1,2-dienyl formate?
buta-1,2-dienyl formate has a molecular weight of 98.10 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2-dienyl formate is sourced from PubChem (CID 57275414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).