2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate

C12H14O4 — CID 164684579

IUPAC2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate
SMILESC=CCc1ccc(=O)oc1CCOC(C)=O
InChIInChI=1S/C12H14O4/c1-3-4-10-5-6-12(14)16-11(10)7-8-15-9(2)13/h3,5-6H,1,4,7-8H2,2H3
InChIKeyIYJAYPSUIKNUNN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.47
Rot. Bonds5

About 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate

2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate (PubChem CID 164684579) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate
PubChem CID164684579
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate
SMILESC=CCc1ccc(=O)oc1CCOC(C)=O
InChIInChI=1S/C12H14O4/c1-3-4-10-5-6-12(14)16-11(10)7-8-15-9(2)13/h3,5-6H,1,4,7-8H2,2H3
InChIKeyIYJAYPSUIKNUNN-UHFFFAOYSA-N
XLogP1.47
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Pyrenocine A
CID 6312351
Methyl coumalate
CID 80113
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
(2E,4E)-5-(4-methoxy-3-methyl-6-oxo-2,3-dihydropyran-2-yl)penta-2,4-dienoic acid
CID 44566949

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate?
The IUPAC name of 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate (CID 164684579) is 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate.
What is the SMILES notation for 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate?
The canonical SMILES for 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate is C=CCc1ccc(=O)oc1CCOC(C)=O.
What is the InChIKey of 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate?
The InChIKey is IYJAYPSUIKNUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-4-10-5-6-12(14)16-11(10)7-8-15-9(2)13/h3,5-6H,1,4,7-8H2,2H3.
What are the key properties of 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate?
2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate has a molecular weight of 222.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-3-prop-2-enylpyran-2-yl)ethyl acetate is sourced from PubChem (CID 164684579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).