ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

C26H48N4O8 — CID 14434738

IUPACethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(CC(=O)OCC)CCN(CC(=O)OCC)CCCN(CC(=O)OCC)CC1
InChIInChI=1S/C26H48N4O8/c1-5-35-23(31)19-27-11-9-12-29(21-25(33)37-7-3)17-18-30(22-26(34)38-8-4)14-10-13-28(16-15-27)20-24(32)36-6-2/h5-22H2,1-4H3
InChIKeyHGPDBLIYOCNCEH-UHFFFAOYSA-N
MW544.69 g/mol
LogP0.24
Rot. Bonds12

About ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate

ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (PubChem CID 14434738) has the molecular formula C26H48N4O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
PubChem CID14434738
Molecular FormulaC26H48N4O8
Molecular Weight544.69 g/mol
Exact Mass544.35
IUPAC Nameethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
SMILESCCOC(=O)CN1CCCN(CC(=O)OCC)CCN(CC(=O)OCC)CCCN(CC(=O)OCC)CC1
InChIInChI=1S/C26H48N4O8/c1-5-35-23(31)19-27-11-9-12-29(21-25(33)37-7-3)17-18-30(22-26(34)38-8-4)14-10-13-28(16-15-27)20-24(32)36-6-2/h5-22H2,1-4H3
InChIKeyHGPDBLIYOCNCEH-UHFFFAOYSA-N
XLogP0.24
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate 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 ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The IUPAC name of ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate (CID 14434738) is ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is CCOC(=O)CN1CCCN(CC(=O)OCC)CCN(CC(=O)OCC)CCCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
The InChIKey is HGPDBLIYOCNCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O8/c1-5-35-23(31)19-27-11-9-12-29(21-25(33)37-7-3)17-18-30(22-26(34)38-8-4)14-10-13-28(16-15-27)20-24(32)36-6-2/h5-22H2,1-4H3.
What are the key properties of ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate?
ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate has a molecular weight of 544.69 g/mol, XLogP of 0.24, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,8,11-tris(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate is sourced from PubChem (CID 14434738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).