4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione

C46H87NO5 — CID 166667744

IUPAC4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione
SMILESCCCCC1CCCCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CN2CCOCC2)CCCCCCCCCC(=O)OCC1
InChIInChI=1S/C46H87NO5/c1-3-5-25-42-27-19-17-18-20-28-43(26-6-4-2)34-38-52-46(49)32-24-16-12-8-10-14-22-30-44(41-47-35-39-50-40-36-47)29-21-13-9-7-11-15-23-31-45(48)51-37-33-42/h42-44H,3-41H2,1-2H3
InChIKeyIHOZMOMJXOPOEC-UHFFFAOYSA-N
MW734.20 g/mol
LogP12.79
Rot. Bonds8

About 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione

4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione (PubChem CID 166667744) has the molecular formula C46H87NO5 and a molecular weight of 734.20 g/mol. Its IUPAC name is 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione.

Molecular Properties

Compound Name4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione
PubChem CID166667744
Molecular FormulaC46H87NO5
Molecular Weight734.20 g/mol
Exact Mass733.66
IUPAC Name4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione
SMILESCCCCC1CCCCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CN2CCOCC2)CCCCCCCCCC(=O)OCC1
InChIInChI=1S/C46H87NO5/c1-3-5-25-42-27-19-17-18-20-28-43(26-6-4-2)34-38-52-46(49)32-24-16-12-8-10-14-22-30-44(41-47-35-39-50-40-36-47)29-21-13-9-7-11-15-23-31-45(48)51-37-33-42/h42-44H,3-41H2,1-2H3
InChIKeyIHOZMOMJXOPOEC-UHFFFAOYSA-N
XLogP12.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.20
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione?
The IUPAC name of 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione (CID 166667744) is 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione.
What is the SMILES notation for 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione?
The canonical SMILES for 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione is CCCCC1CCCCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CN2CCOCC2)CCCCCCCCCC(=O)OCC1.
What is the InChIKey of 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione?
The InChIKey is IHOZMOMJXOPOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87NO5/c1-3-5-25-42-27-19-17-18-20-28-43(26-6-4-2)34-38-52-46(49)32-24-16-12-8-10-14-22-30-44(41-47-35-39-50-40-36-47)29-21-13-9-7-11-15-23-31-45(48)51-37-33-42/h42-44H,3-41H2,1-2H3.
What are the key properties of 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione?
4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione has a molecular weight of 734.20 g/mol, XLogP of 12.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibutyl-25-(morpholin-4-ylmethyl)-1,14-dioxacyclopentatriacontane-15,35-dione is sourced from PubChem (CID 166667744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).