3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione

C22H36O4 — CID 68794332

IUPAC3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione
SMILESC=CCCCCCCCC1(CCCCCCCC=C)OC(=O)COC1=O
InChIInChI=1S/C22H36O4/c1-3-5-7-9-11-13-15-17-22(21(24)25-19-20(23)26-22)18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-19H2
InChIKeyLULRTQDIPNTGHO-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.66
Rot. Bonds16

About 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione

3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione (PubChem CID 68794332) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione
PubChem CID68794332
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione
SMILESC=CCCCCCCCC1(CCCCCCCC=C)OC(=O)COC1=O
InChIInChI=1S/C22H36O4/c1-3-5-7-9-11-13-15-17-22(21(24)25-19-20(23)26-22)18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-19H2
InChIKeyLULRTQDIPNTGHO-UHFFFAOYSA-N
XLogP5.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione?
The IUPAC name of 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione (CID 68794332) is 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione?
The canonical SMILES for 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione is C=CCCCCCCCC1(CCCCCCCC=C)OC(=O)COC1=O.
What is the InChIKey of 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione?
The InChIKey is LULRTQDIPNTGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-7-9-11-13-15-17-22(21(24)25-19-20(23)26-22)18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-19H2.
What are the key properties of 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione?
3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione has a molecular weight of 364.53 g/mol, XLogP of 5.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(non-8-enyl)-1,4-dioxane-2,5-dione is sourced from PubChem (CID 68794332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).