5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H18O8 — CID 123853347

IUPAC5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/CC=C2C(=O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C17H18O8/c1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeySJRUPEDKLIEPSJ-AATRIKPKSA-N
MW350.32 g/mol
LogP1.46
Rot. Bonds3

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

5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 123853347) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID123853347
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/CC=C2C(=O)OC(C)(C)OC2=O)C(=O)O1
InChIInChI=1S/C17H18O8/c1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeySJRUPEDKLIEPSJ-AATRIKPKSA-N
XLogP1.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.46
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'}

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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-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 123853347) is 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C/C=C/CC=C2C(=O)OC(C)(C)OC2=O)C(=O)O1.
What is the InChIKey of 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SJRUPEDKLIEPSJ-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18O8/c1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h5-6,8-9H,7H2,1-4H3/b6-5+.
What are the key properties of 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 350.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)pent-3-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 123853347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).