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

C45H77NO4 — CID 167096191

IUPAC5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CCCN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C45H77NO4/c1-4-7-18-30-41-38-44(47)49-36-24-16-12-10-14-20-27-40(29-26-35-46-33-22-23-34-46)28-21-15-11-13-17-25-37-50-45(48)39-42(31-19-8-5-2)43(41)32-9-6-3/h40-42H,3-5,7-8,10-31,33-39H2,1-2H3
InChIKeyDXGHZKMSQQQYMJ-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-2,8-dione

5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione (PubChem CID 167096191) 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-2,8-dione.

Molecular Properties

Compound Name5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione
PubChem CID167096191
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-2,8-dione
SMILESC=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CCCN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC
InChIInChI=1S/C45H77NO4/c1-4-7-18-30-41-38-44(47)49-36-24-16-12-10-14-20-27-40(29-26-35-46-33-22-23-34-46)28-21-15-11-13-17-25-37-50-45(48)39-42(31-19-8-5-2)43(41)32-9-6-3/h40-42H,3-5,7-8,10-31,33-39H2,1-2H3
InChIKeyDXGHZKMSQQQYMJ-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-2,8-dione?
The IUPAC name of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione (CID 167096191) is 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione.
What is the SMILES notation for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione?
The canonical SMILES for 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione is C=C=C=C=C1C(CCCCC)CC(=O)OCCCCCCCCC(CCCN2CCCC2)CCCCCCCCOC(=O)CC1CCCCC.
What is the InChIKey of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione?
The InChIKey is DXGHZKMSQQQYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77NO4/c1-4-7-18-30-41-38-44(47)49-36-24-16-12-10-14-20-27-40(29-26-35-46-33-22-23-34-46)28-21-15-11-13-17-25-37-50-45(48)39-42(31-19-8-5-2)43(41)32-9-6-3/h40-42H,3-5,7-8,10-31,33-39H2,1-2H3.
What are the key properties of 5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-dione?
5-buta-1,2,3-trienylidene-4,6-dipentyl-18-(3-pyrrolidin-1-ylpropyl)-1,9-dioxacyclohexacosane-2,8-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-2,8-dione is sourced from PubChem (CID 167096191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).