5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C25H32O8 — CID 59132614

IUPAC5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOC(C#CC(c1ccc(OC2CCCCO2)cc1)C1C(=O)OC(C)(C)OC1=O)OCC
InChIInChI=1S/C25H32O8/c1-5-28-20(29-6-2)15-14-19(22-23(26)32-25(3,4)33-24(22)27)17-10-12-18(13-11-17)31-21-9-7-8-16-30-21/h10-13,19-22H,5-9,16H2,1-4H3
InChIKeyRUQXMWVUPUGZMD-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.53
Rot. Bonds8

About 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 59132614) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID59132614
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOC(C#CC(c1ccc(OC2CCCCO2)cc1)C1C(=O)OC(C)(C)OC1=O)OCC
InChIInChI=1S/C25H32O8/c1-5-28-20(29-6-2)15-14-19(22-23(26)32-25(3,4)33-24(22)27)17-10-12-18(13-11-17)31-21-9-7-8-16-30-21/h10-13,19-22H,5-9,16H2,1-4H3
InChIKeyRUQXMWVUPUGZMD-UHFFFAOYSA-N
XLogP3.53
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 59132614) is 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOC(C#CC(c1ccc(OC2CCCCO2)cc1)C1C(=O)OC(C)(C)OC1=O)OCC.
What is the InChIKey of 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RUQXMWVUPUGZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O8/c1-5-28-20(29-6-2)15-14-19(22-23(26)32-25(3,4)33-24(22)27)17-10-12-18(13-11-17)31-21-9-7-8-16-30-21/h10-13,19-22H,5-9,16H2,1-4H3.
What are the key properties of 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 460.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,4-diethoxy-1-[4-(oxan-2-yloxy)phenyl]but-2-ynyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59132614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).