5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C25H43NO4 — CID 76714948

IUPAC5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCN(C=CC=C1C(=O)OC(C)(C)OC1=O)CCCCCCCC
InChIInChI=1S/C25H43NO4/c1-5-7-9-11-13-15-19-26(20-16-14-12-10-8-6-2)21-17-18-22-23(27)29-25(3,4)30-24(22)28/h17-18,21H,5-16,19-20H2,1-4H3
InChIKeyHRUBNHVZUAOQMS-UHFFFAOYSA-N
MW421.62 g/mol
LogP6.29
Rot. Bonds16

About 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 76714948) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID76714948
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCN(C=CC=C1C(=O)OC(C)(C)OC1=O)CCCCCCCC
InChIInChI=1S/C25H43NO4/c1-5-7-9-11-13-15-19-26(20-16-14-12-10-8-6-2)21-17-18-22-23(27)29-25(3,4)30-24(22)28/h17-18,21H,5-16,19-20H2,1-4H3
InChIKeyHRUBNHVZUAOQMS-UHFFFAOYSA-N
XLogP6.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 76714948) is 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCCCCCN(C=CC=C1C(=O)OC(C)(C)OC1=O)CCCCCCCC.
What is the InChIKey of 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is HRUBNHVZUAOQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4/c1-5-7-9-11-13-15-19-26(20-16-14-12-10-8-6-2)21-17-18-22-23(27)29-25(3,4)30-24(22)28/h17-18,21H,5-16,19-20H2,1-4H3.
What are the key properties of 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 421.62 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dioctylamino)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 76714948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).