(E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate

C12H15O3- — CID 138967151

IUPAC(E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C(/[O-])C1=CCOC(C)=C1C
InChIInChI=1S/C12H16O3/c1-7(9(3)13)12(14)11-5-6-15-10(4)8(11)2/h5,14H,6H2,1-4H3/p-1/b12-7+
InChIKeyXHUJQIASURZYKW-KPKJPENVSA-M
MW207.25 g/mol
LogP1.46
Rot. Bonds2

About (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate

(E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate (PubChem CID 138967151) has the molecular formula C12H15O3- and a molecular weight of 207.25 g/mol. Its IUPAC name is (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate
PubChem CID138967151
Molecular FormulaC12H15O3-
Molecular Weight207.25 g/mol
Exact Mass207.10
IUPAC Name(E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate
SMILESCC(=O)/C(C)=C(/[O-])C1=CCOC(C)=C1C
InChIInChI=1S/C12H16O3/c1-7(9(3)13)12(14)11-5-6-15-10(4)8(11)2/h5,14H,6H2,1-4H3/p-1/b12-7+
InChIKeyXHUJQIASURZYKW-KPKJPENVSA-M
XLogP1.46
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Anhydrobarakol
CID 14429408
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
4-tert-Butyl-5-methoxy-o-benzoquinone
CID 354846
4-(2-Ethoxyethyl)-6-methylpyran-2-one
CID 44344469
5-Ethyl-4-methoxy-6-methylpyran-2-one
CID 13319282
Chromen-6(7 h)-one
CID 67662306
Chromen-6-one
CID 129716310
Chromen-5(2h)-one
CID 138986898
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate?
The IUPAC name of (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate (CID 138967151) is (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate.
What is the SMILES notation for (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate?
The canonical SMILES for (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate is CC(=O)/C(C)=C(/[O-])C1=CCOC(C)=C1C.
What is the InChIKey of (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate?
The InChIKey is XHUJQIASURZYKW-KPKJPENVSA-M. The full InChI is InChI=1S/C12H16O3/c1-7(9(3)13)12(14)11-5-6-15-10(4)8(11)2/h5,14H,6H2,1-4H3/p-1/b12-7+.
What are the key properties of (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate?
(E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate has a molecular weight of 207.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,6-dimethyl-2H-pyran-4-yl)-2-methyl-3-oxobut-1-en-1-olate is sourced from PubChem (CID 138967151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).