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

C44H75NO4 — CID 167096380

IUPAC5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CCN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C44H75NO4/c1-4-7-18-28-40-37-43(46)48-35-24-16-12-10-14-20-26-39(31-34-45-32-22-23-33-45)27-21-15-11-13-17-25-36-49-44(47)38-41(29-19-8-5-2)42(40)30-9-6-3/h39-41H,3-5,7-8,10-29,31-38H2,1-2H3
InChIKeyLNDRTMKICMGIFZ-UHFFFAOYSA-N
MW682.09 g/mol
LogP11.84
Rot. Bonds11

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

5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione (PubChem CID 167096380) has the molecular formula C44H75NO4 and a molecular weight of 682.09 g/mol. Its IUPAC name is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione.

Molecular Properties

Compound Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione
PubChem CID167096380
Molecular FormulaC44H75NO4
Molecular Weight682.09 g/mol
Exact Mass681.57
IUPAC Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CCN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C44H75NO4/c1-4-7-18-28-40-37-43(46)48-35-24-16-12-10-14-20-26-39(31-34-45-32-22-23-33-45)27-21-15-11-13-17-25-36-49-44(47)38-41(29-19-8-5-2)42(40)30-9-6-3/h39-41H,3-5,7-8,10-29,31-38H2,1-2H3
InChIKeyLNDRTMKICMGIFZ-UHFFFAOYSA-N
XLogP11.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.09
LogP ≤ 511.84
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-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione?
The IUPAC name of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione (CID 167096380) is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione.
What is the SMILES notation for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione?
The canonical SMILES for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione is C=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CCN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC.
What is the InChIKey of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione?
The InChIKey is LNDRTMKICMGIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H75NO4/c1-4-7-18-28-40-37-43(46)48-35-24-16-12-10-14-20-26-39(31-34-45-32-22-23-33-45)27-21-15-11-13-17-25-36-49-44(47)38-41(29-19-8-5-2)42(40)30-9-6-3/h39-41H,3-5,7-8,10-29,31-38H2,1-2H3.
What are the key properties of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione?
5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione has a molecular weight of 682.09 g/mol, XLogP of 11.84, 11 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-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-2,8-dione is sourced from PubChem (CID 167096380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).