6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione

C16H16O5 — CID 11323678

IUPAC6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione
SMILESC/C=C/C=C/C(=O)C1=CC2(C)OC(=O)COC2=C(C)C1=O
InChIInChI=1S/C16H16O5/c1-4-5-6-7-12(17)11-8-16(3)15(10(2)14(11)19)20-9-13(18)21-16/h4-8H,9H2,1-3H3/b5-4+,7-6+
InChIKeyGWPLIJLXDISJQS-YTXTXJHMSA-N
MW288.30 g/mol
LogP1.80
Rot. Bonds3

About 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione

6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione (PubChem CID 11323678) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione
PubChem CID11323678
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione
SMILESC/C=C/C=C/C(=O)C1=CC2(C)OC(=O)COC2=C(C)C1=O
InChIInChI=1S/C16H16O5/c1-4-5-6-7-12(17)11-8-16(3)15(10(2)14(11)19)20-9-13(18)21-16/h4-8H,9H2,1-3H3/b5-4+,7-6+
InChIKeyGWPLIJLXDISJQS-YTXTXJHMSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
CID 155560813
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
Chrysodine
CID 6450305
Ethyl 2-[1-methyl-4-(4,4,4-trifluoro-3-oxobutanoyl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 164148967
7-(2-Methoxyethoxymethoxy)-2,2-dimethyl-6-(3-methylbut-2-enyl)chromene-5,8-dione
CID 101259804
[(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 169491863
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] propanoate
CID 16759496
(3-Hepta-1,3,5-trienyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
CID 3085009
Ethyl 6-oxo-5-penta-2,4-dienyl-4-propylpyran-2-carboxylate
CID 91612303
[3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 123508693
2-[2-[(2-Oxo-8,8a-dihydrochromen-6-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate
CID 172537017
[(7S)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 71666465

Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione?
The IUPAC name of 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione (CID 11323678) is 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione?
The canonical SMILES for 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione is C/C=C/C=C/C(=O)C1=CC2(C)OC(=O)COC2=C(C)C1=O.
What is the InChIKey of 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione?
The InChIKey is GWPLIJLXDISJQS-YTXTXJHMSA-N. The full InChI is InChI=1S/C16H16O5/c1-4-5-6-7-12(17)11-8-16(3)15(10(2)14(11)19)20-9-13(18)21-16/h4-8H,9H2,1-3H3/b5-4+,7-6+.
What are the key properties of 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione?
6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione has a molecular weight of 288.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E)-hexa-2,4-dienoyl]-4a,8-dimethyl-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 11323678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).