2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione

C19H24O8 — CID 58831356

IUPAC2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCC1(C)OC(=O)C(=CC=CC=CC2C(=O)OC(C)(CC)OC2O)C(=O)O1
InChIInChI=1S/C19H24O8/c1-5-18(3)24-14(20)12(15(21)25-18)10-8-7-9-11-13-16(22)26-19(4,6-2)27-17(13)23/h7-12,14,20H,5-6H2,1-4H3/b9-7?,10-8?,13-11-
InChIKeyHBKATEGTHLTYJF-RSHKHRPWSA-N
MW380.39 g/mol
LogP1.89
Rot. Bonds5

About 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione

2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione (PubChem CID 58831356) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
PubChem CID58831356
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione
SMILESCCC1(C)OC(=O)C(=CC=CC=CC2C(=O)OC(C)(CC)OC2O)C(=O)O1
InChIInChI=1S/C19H24O8/c1-5-18(3)24-14(20)12(15(21)25-18)10-8-7-9-11-13-16(22)26-19(4,6-2)27-17(13)23/h7-12,14,20H,5-6H2,1-4H3/b9-7?,10-8?,13-11-
InChIKeyHBKATEGTHLTYJF-RSHKHRPWSA-N
XLogP1.89
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione (CID 58831356) is 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione is CCC1(C)OC(=O)C(=CC=CC=CC2C(=O)OC(C)(CC)OC2O)C(=O)O1.
What is the InChIKey of 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
The InChIKey is HBKATEGTHLTYJF-RSHKHRPWSA-N. The full InChI is InChI=1S/C19H24O8/c1-5-18(3)24-14(20)12(15(21)25-18)10-8-7-9-11-13-16(22)26-19(4,6-2)27-17(13)23/h7-12,14,20H,5-6H2,1-4H3/b9-7?,10-8?,13-11-.
What are the key properties of 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione?
2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione has a molecular weight of 380.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-(2-ethyl-4-hydroxy-2-methyl-6-oxo-1,3-dioxan-5-yl)penta-2,4-dienylidene]-2-methyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 58831356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).