5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane

C13H20O4 — CID 143456648

IUPAC5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane
SMILESC=C/C=C/C1=C(O)OC(C)(CC)OC1=O.CC
InChIInChI=1S/C11H14O4.C2H6/c1-4-6-7-8-9(12)14-11(3,5-2)15-10(8)13;1-2/h4,6-7,12H,1,5H2,2-3H3;1-2H3/b7-6+;
InChIKeyCZZDEERZTKOSAX-UHDJGPCESA-N
MW240.30 g/mol
LogP3.22
Rot. Bonds3

About 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane

5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane (PubChem CID 143456648) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane.

Molecular Properties

Compound Name5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane
PubChem CID143456648
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane
SMILESC=C/C=C/C1=C(O)OC(C)(CC)OC1=O.CC
InChIInChI=1S/C11H14O4.C2H6/c1-4-6-7-8-9(12)14-11(3,5-2)15-10(8)13;1-2/h4,6-7,12H,1,5H2,2-3H3;1-2H3/b7-6+;
InChIKeyCZZDEERZTKOSAX-UHDJGPCESA-N
XLogP3.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane with MolForge

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Related Compounds

5-(Cyclopenta-2,4-dien-1-ylidenemethyl)-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 134854697
CID 139213735
CID 139213735
1,1-Di(cyclopenta-1,3-dien-1-yloxy)ethyl 2-methylprop-2-enoate
CID 22263329
1,1-Di(cyclopenta-1,3-dien-1-yloxy)propyl 2-methylprop-2-enoate
CID 53693688
1,1-Di(cyclopenta-1,3-dien-1-yloxy)butyl 2-methylprop-2-enoate
CID 54376869
6-Hydroxy-2,2-dimethyl-5-(2-methyl-6-oxopyran-4-yl)-1,3-dioxin-4-one
CID 58939827
3-(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)-2-methylprop-2-enenitrile
CID 59024630
4-hydroxy-3-[(E)-3-methylbut-1-enyl]-6-propan-2-ylpyran-2-one
CID 60117301
(1,4-Dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate
CID 67705907
2,2-Dimethylpropanoic acid;ethyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-2-ide-1-carboxylate;ZINC
CID 88540745
5-Ethenyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
CID 89212203
2,2-dimethyl-6-[(2Z,4Z)-octa-2,4-dien-2-yl]-1,3-dioxin-4-one
CID 117715470

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane?
The IUPAC name of 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane (CID 143456648) is 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane.
What is the SMILES notation for 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane?
The canonical SMILES for 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane is C=C/C=C/C1=C(O)OC(C)(CC)OC1=O.CC.
What is the InChIKey of 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane?
The InChIKey is CZZDEERZTKOSAX-UHDJGPCESA-N. The full InChI is InChI=1S/C11H14O4.C2H6/c1-4-6-7-8-9(12)14-11(3,5-2)15-10(8)13;1-2/h4,6-7,12H,1,5H2,2-3H3;1-2H3/b7-6+;.
What are the key properties of 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane?
5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane has a molecular weight of 240.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one;ethane is sourced from PubChem (CID 143456648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).