5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H16O4 — CID 53342367

IUPAC5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC#CCC1(CC#CC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H16O4/c1-5-7-9-14(10-8-6-2)11(15)17-13(3,4)18-12(14)16/h9-10H2,1-4H3
InChIKeyUHHBAFKOLLBKID-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.64
Rot. Bonds2

About 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 53342367) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID53342367
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC#CCC1(CC#CC)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C14H16O4/c1-5-7-9-14(10-8-6-2)11(15)17-13(3,4)18-12(14)16/h9-10H2,1-4H3
InChIKeyUHHBAFKOLLBKID-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 53342367) is 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC#CCC1(CC#CC)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is UHHBAFKOLLBKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-5-7-9-14(10-8-6-2)11(15)17-13(3,4)18-12(14)16/h9-10H2,1-4H3.
What are the key properties of 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 248.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(but-2-ynyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 53342367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).