[(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate

C12H14O5 — CID 53254546

IUPAC[(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate
SMILESCOc1cc(/C(C)=C/COC(C)=O)oc(=O)c1
InChIInChI=1S/C12H14O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeyRUWWIJRJMNFCBD-XBXARRHUSA-N
MW238.24 g/mol
LogP1.61
Rot. Bonds4

About [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate

[(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate (PubChem CID 53254546) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate
PubChem CID53254546
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name[(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate
SMILESCOc1cc(/C(C)=C/COC(C)=O)oc(=O)c1
InChIInChI=1S/C12H14O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h4,6-7H,5H2,1-3H3/b8-4+
InChIKeyRUWWIJRJMNFCBD-XBXARRHUSA-N
XLogP1.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate?
The IUPAC name of [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate (CID 53254546) is [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate?
The canonical SMILES for [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate is COc1cc(/C(C)=C/COC(C)=O)oc(=O)c1.
What is the InChIKey of [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate?
The InChIKey is RUWWIJRJMNFCBD-XBXARRHUSA-N. The full InChI is InChI=1S/C12H14O5/c1-8(4-5-16-9(2)13)11-6-10(15-3)7-12(14)17-11/h4,6-7H,5H2,1-3H3/b8-4+.
What are the key properties of [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate?
[(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate has a molecular weight of 238.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-methoxy-6-oxopyran-2-yl)but-2-enyl] acetate is sourced from PubChem (CID 53254546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).