methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate

C11H14O4 — CID 134861102

IUPACmethyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(/C=C/C(C)=O)C1
InChIInChI=1S/C11H14O4/c1-7(12)4-5-9-6-10(8(2)15-9)11(13)14-3/h4-5,9H,6H2,1-3H3/b5-4+
InChIKeyDAWLPUDZLHHZLB-SNAWJCMRSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds3

About methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate

methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate (PubChem CID 134861102) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate
PubChem CID134861102
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate
SMILESCOC(=O)C1=C(C)OC(/C=C/C(C)=O)C1
InChIInChI=1S/C11H14O4/c1-7(12)4-5-9-6-10(8(2)15-9)11(13)14-3/h4-5,9H,6H2,1-3H3/b5-4+
InChIKeyDAWLPUDZLHHZLB-SNAWJCMRSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tuberatolide A
CID 50993673
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
Acetoxyanthecotulide
CID 11522381
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Berkedienolactone
CID 57379199
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate (CID 134861102) is methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate is COC(=O)C1=C(C)OC(/C=C/C(C)=O)C1.
What is the InChIKey of methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate?
The InChIKey is DAWLPUDZLHHZLB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)4-5-9-6-10(8(2)15-9)11(13)14-3/h4-5,9H,6H2,1-3H3/b5-4+.
What are the key properties of methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate?
methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-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 methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 134861102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).