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

C45H77NO4 — CID 167096332

IUPAC5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione
SMILESC=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC
InChIInChI=1S/C45H77NO4/c1-4-7-16-28-41-33-38-49-44(47)31-20-14-10-12-18-25-40(27-24-37-46-35-22-23-36-46)26-19-13-11-15-21-32-45(48)50-39-34-42(29-17-8-5-2)43(41)30-9-6-3/h40-42H,3-5,7-8,10-29,31-39H2,1-2H3
InChIKeyUPSRBIYGXODRKN-UHFFFAOYSA-N
MW696.11 g/mol
LogP12.23
Rot. Bonds12

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

5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione (PubChem CID 167096332) has the molecular formula C45H77NO4 and a molecular weight of 696.11 g/mol. Its IUPAC name is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione.

Molecular Properties

Compound Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione
PubChem CID167096332
Molecular FormulaC45H77NO4
Molecular Weight696.11 g/mol
Exact Mass695.59
IUPAC Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione
SMILESC=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC
InChIInChI=1S/C45H77NO4/c1-4-7-16-28-41-33-38-49-44(47)31-20-14-10-12-18-25-40(27-24-37-46-35-22-23-36-46)26-19-13-11-15-21-32-45(48)50-39-34-42(29-17-8-5-2)43(41)30-9-6-3/h40-42H,3-5,7-8,10-29,31-39H2,1-2H3
InChIKeyUPSRBIYGXODRKN-UHFFFAOYSA-N
XLogP12.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.11
LogP ≤ 512.23
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-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione?
The IUPAC name of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione (CID 167096332) is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione.
What is the SMILES notation for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione?
The canonical SMILES for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione is C=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC.
What is the InChIKey of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione?
The InChIKey is UPSRBIYGXODRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77NO4/c1-4-7-16-28-41-33-38-49-44(47)31-20-14-10-12-18-25-40(27-24-37-46-35-22-23-36-46)26-19-13-11-15-21-32-45(48)50-39-34-42(29-17-8-5-2)43(41)30-9-6-3/h40-42H,3-5,7-8,10-29,31-39H2,1-2H3.
What are the key properties of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione?
5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione has a molecular weight of 696.11 g/mol, XLogP of 12.23, 12 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-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-10,26-dione is sourced from PubChem (CID 167096332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).