dodecyl 2-(didodecylamino)dodecanoate

C48H97NO2 — CID 171780417

IUPACdodecyl 2-(didodecylamino)dodecanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCCCCCCCC)N(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H97NO2/c1-5-9-13-17-21-25-28-32-36-40-44-49(45-41-37-33-29-26-22-18-14-10-6-2)47(43-39-35-31-24-20-16-12-8-4)48(50)51-46-42-38-34-30-27-23-19-15-11-7-3/h47H,5-46H2,1-4H3
InChIKeyJSHDUSNJKZLQAY-UHFFFAOYSA-N
MW720.31 g/mol
LogP16.49
Rot. Bonds44

About dodecyl 2-(didodecylamino)dodecanoate

dodecyl 2-(didodecylamino)dodecanoate (PubChem CID 171780417) has the molecular formula C48H97NO2 and a molecular weight of 720.31 g/mol. Its IUPAC name is dodecyl 2-(didodecylamino)dodecanoate.

Molecular Properties

Compound Namedodecyl 2-(didodecylamino)dodecanoate
PubChem CID171780417
Molecular FormulaC48H97NO2
Molecular Weight720.31 g/mol
Exact Mass719.75
IUPAC Namedodecyl 2-(didodecylamino)dodecanoate
SMILESCCCCCCCCCCCCOC(=O)C(CCCCCCCCCC)N(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H97NO2/c1-5-9-13-17-21-25-28-32-36-40-44-49(45-41-37-33-29-26-22-18-14-10-6-2)47(43-39-35-31-24-20-16-12-8-4)48(50)51-46-42-38-34-30-27-23-19-15-11-7-3/h47H,5-46H2,1-4H3
InChIKeyJSHDUSNJKZLQAY-UHFFFAOYSA-N
XLogP16.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.31
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecyl 2-(didodecylamino)dodecanoate with MolForge

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

Launch Full Analysis

Related Compounds

sodium 2-(didecylamino)heptanoate
CID 101314811
diicosyl 2-icosylpropanedioate
CID 139968248
octadecyl 2-hydroxydocosanoate
CID 22753830
tridecyl 2-hexadecylicosanoate
CID 159510432
octacosyl 2-hydroxyoctadecanoate
CID 152554946
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(didodecylamino)dodecanoate?
The IUPAC name of dodecyl 2-(didodecylamino)dodecanoate (CID 171780417) is dodecyl 2-(didodecylamino)dodecanoate.
What is the SMILES notation for dodecyl 2-(didodecylamino)dodecanoate?
The canonical SMILES for dodecyl 2-(didodecylamino)dodecanoate is CCCCCCCCCCCCOC(=O)C(CCCCCCCCCC)N(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(didodecylamino)dodecanoate?
The InChIKey is JSHDUSNJKZLQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97NO2/c1-5-9-13-17-21-25-28-32-36-40-44-49(45-41-37-33-29-26-22-18-14-10-6-2)47(43-39-35-31-24-20-16-12-8-4)48(50)51-46-42-38-34-30-27-23-19-15-11-7-3/h47H,5-46H2,1-4H3.
What are the key properties of dodecyl 2-(didodecylamino)dodecanoate?
dodecyl 2-(didodecylamino)dodecanoate has a molecular weight of 720.31 g/mol, XLogP of 16.49, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(didodecylamino)dodecanoate is sourced from PubChem (CID 171780417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).