5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione

C43H73NO4 — CID 167096274

IUPAC5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C43H73NO4/c1-4-7-18-28-39-35-42(45)47-33-24-16-12-10-14-20-26-38(37-44-31-22-23-32-44)27-21-15-11-13-17-25-34-48-43(46)36-40(29-19-8-5-2)41(39)30-9-6-3/h38-40H,3-5,7-8,10-29,31-37H2,1-2H3
InChIKeyVUTKGHULDRSITE-UHFFFAOYSA-N
MW668.06 g/mol
LogP11.45
Rot. Bonds10

About 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione

5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione (PubChem CID 167096274) has the molecular formula C43H73NO4 and a molecular weight of 668.06 g/mol. Its IUPAC name is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione.

Molecular Properties

Compound Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione
PubChem CID167096274
Molecular FormulaC43H73NO4
Molecular Weight668.06 g/mol
Exact Mass667.55
IUPAC Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C43H73NO4/c1-4-7-18-28-39-35-42(45)47-33-24-16-12-10-14-20-26-38(37-44-31-22-23-32-44)27-21-15-11-13-17-25-34-48-43(46)36-40(29-19-8-5-2)41(39)30-9-6-3/h38-40H,3-5,7-8,10-29,31-37H2,1-2H3
InChIKeyVUTKGHULDRSITE-UHFFFAOYSA-N
XLogP11.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.06
LogP ≤ 511.45
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-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione?
The IUPAC name of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione (CID 167096274) is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione.
What is the SMILES notation for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione?
The canonical SMILES for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione is C=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC.
What is the InChIKey of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione?
The InChIKey is VUTKGHULDRSITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73NO4/c1-4-7-18-28-39-35-42(45)47-33-24-16-12-10-14-20-26-38(37-44-31-22-23-32-44)27-21-15-11-13-17-25-34-48-43(46)36-40(29-19-8-5-2)41(39)30-9-6-3/h38-40H,3-5,7-8,10-29,31-37H2,1-2H3.
What are the key properties of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione?
5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione has a molecular weight of 668.06 g/mol, XLogP of 11.45, 10 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-(pyrrolidin-1-ylmethyl)-1,9-dioxacyclohexacosane-2,8-dione is sourced from PubChem (CID 167096274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).