prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

C11H14O4 — CID 24977957

IUPACprop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C11H14O4/c1-4-5-14-10(13)9-6-8(12)7-11(2,3)15-9/h4,6H,1,5,7H2,2-3H3
InChIKeyQMKHASRUPBDBPY-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds3

About prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (PubChem CID 24977957) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
PubChem CID24977957
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameprop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C11H14O4/c1-4-5-14-10(13)9-6-8(12)7-11(2,3)15-9/h4,6H,1,5,7H2,2-3H3
InChIKeyQMKHASRUPBDBPY-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
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

Butopyronoxyl
CID 10760
3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid
CID 198592
Ethyl 2,2-dimethyl-4-oxo-3,4-dihydro-2h-pyran-6-carboxylate
CID 225938
Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 2763379
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
2,5-Diethyl 4-oxo-4H-pyran-2,5-dicarboxylate
CID 73212109
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
ethyl (4R)-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 101518177
Di(methoxycarbonyl)pyran-4-one
CID 129794252
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 135075603
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 7004186

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (CID 24977957) is prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is C=CCOC(=O)C1=CC(=O)CC(C)(C)O1.
What is the InChIKey of prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The InChIKey is QMKHASRUPBDBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-14-10(13)9-6-8(12)7-11(2,3)15-9/h4,6H,1,5,7H2,2-3H3.
What are the key properties of prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is sourced from PubChem (CID 24977957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).