(5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate

C12H16O4 — CID 12789264

IUPAC(5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate
SMILESC=CCCCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-11-10(14)7-8-12(16-11)15-9(2)13/h3,7-8,11-12H,1,4-6H2,2H3
InChIKeySOZXZWKWBPPEDT-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds5

About (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate

(5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate (PubChem CID 12789264) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate.

Molecular Properties

Compound Name(5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate
PubChem CID12789264
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate
SMILESC=CCCCC1OC(OC(C)=O)C=CC1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-11-10(14)7-8-12(16-11)15-9(2)13/h3,7-8,11-12H,1,4-6H2,2H3
InChIKeySOZXZWKWBPPEDT-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate?
The IUPAC name of (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate (CID 12789264) is (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate.
What is the SMILES notation for (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate?
The canonical SMILES for (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate is C=CCCCC1OC(OC(C)=O)C=CC1=O.
What is the InChIKey of (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate?
The InChIKey is SOZXZWKWBPPEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-5-6-11-10(14)7-8-12(16-11)15-9(2)13/h3,7-8,11-12H,1,4-6H2,2H3.
What are the key properties of (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate?
(5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-6-pent-4-enyl-2H-pyran-2-yl) acetate is sourced from PubChem (CID 12789264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).