5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H20O8 — CID 90907354

IUPAC5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC=C/C=C/CC=C2C(=O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-8,10-11H,9H2,1-4H3/b7-5+,8-6?
InChIKeyCRIZBEAFOROUKQ-UOBFQKKOSA-N
MW376.36 g/mol
LogP2.01
Rot. Bonds4

About 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 90907354) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID90907354
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CC=C/C=C/CC=C2C(=O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-8,10-11H,9H2,1-4H3/b7-5+,8-6?
InChIKeyCRIZBEAFOROUKQ-UOBFQKKOSA-N
XLogP2.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'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

2,2-Dimethyl-5-propylidene-1,3-dioxane-4,6-dione
CID 12659536
2,2-Dimethyl-4,6-dioxo-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylene-1,3-di-oxane
CID 90700356
5-[4-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59422632
5-[4-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-2-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 118667685
5-[4-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 166868264
2,2-Dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
CID 134832258
5-(2,6-Ditert-butyltelluropyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134867598
Carbon monoxide;5-[5-(cyclobutadienyl)pentylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;iron
CID 134888222
CID 134971871
CID 134971871
2,2-Dimethyl-5-prop-2-enylidene-1,3-dioxane-4,6-dione
CID 17847980
5-[(E)-3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650820
5-[(2E,4E)-5-(4-hydroxy-2-methyl-6-oxo-2-propan-2-yl-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650822

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 90907354) is 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CC=C/C=C/CC=C2C(=O)OC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CRIZBEAFOROUKQ-UOBFQKKOSA-N. The full InChI is InChI=1S/C19H20O8/c1-18(2)24-14(20)12(15(21)25-18)10-8-6-5-7-9-11-13-16(22)26-19(3,4)27-17(13)23/h5-8,10-11H,9H2,1-4H3/b7-5+,8-6?.
What are the key properties of 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 376.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-7-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)hepta-3,5-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 90907354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).