2-acetyloxybut-3-enyl acetate

C8H12O4 — CID 2735001

IUPAC2-acetyloxybut-3-enyl acetate
SMILESC=CC(COC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4,8H,1,5H2,2-3H3
InChIKeyMWWXARALRVYLAE-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About 2-acetyloxybut-3-enyl acetate

2-acetyloxybut-3-enyl acetate (PubChem CID 2735001) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-acetyloxybut-3-enyl acetate.

Molecular Properties

Compound Name2-acetyloxybut-3-enyl acetate
PubChem CID2735001
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-acetyloxybut-3-enyl acetate
SMILESC=CC(COC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4,8H,1,5H2,2-3H3
InChIKeyMWWXARALRVYLAE-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybut-3-enyl acetate?
The IUPAC name of 2-acetyloxybut-3-enyl acetate (CID 2735001) is 2-acetyloxybut-3-enyl acetate.
What is the SMILES notation for 2-acetyloxybut-3-enyl acetate?
The canonical SMILES for 2-acetyloxybut-3-enyl acetate is C=CC(COC(C)=O)OC(C)=O.
What is the InChIKey of 2-acetyloxybut-3-enyl acetate?
The InChIKey is MWWXARALRVYLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4,8H,1,5H2,2-3H3.
What are the key properties of 2-acetyloxybut-3-enyl acetate?
2-acetyloxybut-3-enyl acetate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybut-3-enyl acetate is sourced from PubChem (CID 2735001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).