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

C44H75NO4 — CID 167096276

IUPAC5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione
SMILESC=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC
InChIInChI=1S/C44H75NO4/c1-4-7-16-26-40-32-37-48-43(46)29-20-14-10-12-18-24-39(31-36-45-34-22-23-35-45)25-19-13-11-15-21-30-44(47)49-38-33-41(27-17-8-5-2)42(40)28-9-6-3/h39-41H,3-5,7-8,10-27,29-38H2,1-2H3
InChIKeyKSAXTJDDYLJOBU-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-10,26-dione

5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione (PubChem CID 167096276) 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-10,26-dione.

Molecular Properties

Compound Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione
PubChem CID167096276
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-10,26-dione
SMILESC=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC
InChIInChI=1S/C44H75NO4/c1-4-7-16-26-40-32-37-48-43(46)29-20-14-10-12-18-24-39(31-36-45-34-22-23-35-45)25-19-13-11-15-21-30-44(47)49-38-33-41(27-17-8-5-2)42(40)28-9-6-3/h39-41H,3-5,7-8,10-27,29-38H2,1-2H3
InChIKeyKSAXTJDDYLJOBU-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-10,26-dione?
The IUPAC name of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione (CID 167096276) is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione.
What is the SMILES notation for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione?
The canonical SMILES for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione is C=C=C=C=C1C(CCCCC)CCOC(=O)CCCCCCCC(CCN2CCCC2)CCCCCCCC(=O)OCCC1CCCCC.
What is the InChIKey of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione?
The InChIKey is KSAXTJDDYLJOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H75NO4/c1-4-7-16-26-40-32-37-48-43(46)29-20-14-10-12-18-24-39(31-36-45-34-22-23-35-45)25-19-13-11-15-21-30-44(47)49-38-33-41(27-17-8-5-2)42(40)28-9-6-3/h39-41H,3-5,7-8,10-27,29-38H2,1-2H3.
What are the key properties of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-dione?
5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(2-pyrrolidin-1-ylethyl)-1,9-dioxacyclohexacosane-10,26-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-10,26-dione is sourced from PubChem (CID 167096276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).