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

C11H14O4 — CID 143456649

IUPAC5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one
SMILESC=C/C=C/C1=C(O)OC(C)(CC)OC1=O
InChIInChI=1S/C11H14O4/c1-4-6-7-8-9(12)14-11(3,5-2)15-10(8)13/h4,6-7,12H,1,5H2,2-3H3/b7-6+
InChIKeyDAWFIBOHKXWAMV-VOTSOKGWSA-N
MW210.23 g/mol
LogP2.20
Rot. Bonds3

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

5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one (PubChem CID 143456649) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one
PubChem CID143456649
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one
SMILESC=C/C=C/C1=C(O)OC(C)(CC)OC1=O
InChIInChI=1S/C11H14O4/c1-4-6-7-8-9(12)14-11(3,5-2)15-10(8)13/h4,6-7,12H,1,5H2,2-3H3/b7-6+
InChIKeyDAWFIBOHKXWAMV-VOTSOKGWSA-N
XLogP2.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Hydroxy-7-methoxycoumarin
CID 129698303
5-(Cyclopenta-2,4-dien-1-ylidenemethyl)-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate
CID 134854697
Methyl-2-hydroxy ethylene terephthalate
CID 141949023
Diaporpyrone A
CID 170990094
3-Ethenyl-4,6-dimethylpyran-2-one
CID 14338873
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-Hydroxy-3-oxoisochromen-7-yl) acetate
CID 57301845
4-Methoxycarbonyloxy-3-methylbenzene-2-ide-1-carboxylic acid;yttrium
CID 58596100
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
(1,4-Dihydroxycyclohexa-2,4-dien-1-yl) 2-methylprop-2-enoate
CID 67705907

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?
The IUPAC name of 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one (CID 143456649) is 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one is C=C/C=C/C1=C(O)OC(C)(CC)OC1=O.
What is the InChIKey of 5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one?
The InChIKey is DAWFIBOHKXWAMV-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-6-7-8-9(12)14-11(3,5-2)15-10(8)13/h4,6-7,12H,1,5H2,2-3H3/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?
5-[(1E)-buta-1,3-dienyl]-2-ethyl-6-hydroxy-2-methyl-1,3-dioxin-4-one has a molecular weight of 210.23 g/mol, XLogP of 2.20, 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 is sourced from PubChem (CID 143456649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).