5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione

C47H81NO4 — CID 167096197

IUPAC5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione
SMILESC=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCCCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC
InChIInChI=1S/C47H81NO4/c1-4-7-17-30-43-35-40-51-46(49)33-22-14-10-12-19-27-42(29-21-16-24-37-48-38-25-26-39-48)28-20-13-11-15-23-34-47(50)52-41-36-44(31-18-8-5-2)45(43)32-9-6-3/h42-44H,3-5,7-8,10-31,33-41H2,1-2H3
InChIKeyXLURDVOUQFKWES-UHFFFAOYSA-N
MW724.17 g/mol
LogP13.01
Rot. Bonds14

About 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione

5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione (PubChem CID 167096197) has the molecular formula C47H81NO4 and a molecular weight of 724.17 g/mol. Its IUPAC name is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione.

Molecular Properties

Compound Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione
PubChem CID167096197
Molecular FormulaC47H81NO4
Molecular Weight724.17 g/mol
Exact Mass723.62
IUPAC Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione
SMILESC=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCCCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC
InChIInChI=1S/C47H81NO4/c1-4-7-17-30-43-35-40-51-46(49)33-22-14-10-12-19-27-42(29-21-16-24-37-48-38-25-26-39-48)28-20-13-11-15-23-34-47(50)52-41-36-44(31-18-8-5-2)45(43)32-9-6-3/h42-44H,3-5,7-8,10-31,33-41H2,1-2H3
InChIKeyXLURDVOUQFKWES-UHFFFAOYSA-N
XLogP13.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.17
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione?
The IUPAC name of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione (CID 167096197) is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione.
What is the SMILES notation for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione?
The canonical SMILES for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione is C=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCCCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC.
What is the InChIKey of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione?
The InChIKey is XLURDVOUQFKWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H81NO4/c1-4-7-17-30-43-35-40-51-46(49)33-22-14-10-12-19-27-42(29-21-16-24-37-48-38-25-26-39-48)28-20-13-11-15-23-34-47(50)52-41-36-44(31-18-8-5-2)45(43)32-9-6-3/h42-44H,3-5,7-8,10-31,33-41H2,1-2H3.
What are the key properties of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione?
5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione has a molecular weight of 724.17 g/mol, XLogP of 13.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(5-pyrrolidin-1-ylpentyl)-1,9-dioxacyclohexacosane-10,26-dione is sourced from PubChem (CID 167096197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).