4-acetyloxybut-3-enyl acetate

C8H12O4 — CID 537670

IUPAC4-acetyloxybut-3-enyl acetate
SMILESCC(=O)OC=CCCOC(C)=O
InChIInChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3,5H,4,6H2,1-2H3
InChIKeyVIRPYONDKXQHHU-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.02
Rot. Bonds4

About 4-acetyloxybut-3-enyl acetate

4-acetyloxybut-3-enyl acetate (PubChem CID 537670) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-acetyloxybut-3-enyl acetate.

Molecular Properties

Compound Name4-acetyloxybut-3-enyl acetate
PubChem CID537670
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-acetyloxybut-3-enyl acetate
SMILESCC(=O)OC=CCCOC(C)=O
InChIInChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3,5H,4,6H2,1-2H3
InChIKeyVIRPYONDKXQHHU-UHFFFAOYSA-N
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybut-3-enyl acetate?
The IUPAC name of 4-acetyloxybut-3-enyl acetate (CID 537670) is 4-acetyloxybut-3-enyl acetate.
What is the SMILES notation for 4-acetyloxybut-3-enyl acetate?
The canonical SMILES for 4-acetyloxybut-3-enyl acetate is CC(=O)OC=CCCOC(C)=O.
What is the InChIKey of 4-acetyloxybut-3-enyl acetate?
The InChIKey is VIRPYONDKXQHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3,5H,4,6H2,1-2H3.
What are the key properties of 4-acetyloxybut-3-enyl acetate?
4-acetyloxybut-3-enyl acetate has a molecular weight of 172.18 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybut-3-enyl acetate is sourced from PubChem (CID 537670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).