2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate

C38H75NO3 — CID 18427127

IUPAC2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)N(C)CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H75NO3/c1-5-8-11-14-17-19-20-21-23-26-29-32-37(40)39(4)34-33-38(41)42-35-36(30-27-24-16-13-10-7-3)31-28-25-22-18-15-12-9-6-2/h36H,5-35H2,1-4H3
InChIKeyNGBGSFHWJWJOEF-UHFFFAOYSA-N
MW594.02 g/mol
LogP11.98
Rot. Bonds33

About 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate

2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate (PubChem CID 18427127) has the molecular formula C38H75NO3 and a molecular weight of 594.02 g/mol. Its IUPAC name is 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate.

Molecular Properties

Compound Name2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate
PubChem CID18427127
Molecular FormulaC38H75NO3
Molecular Weight594.02 g/mol
Exact Mass593.57
IUPAC Name2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate
SMILESCCCCCCCCCCCCCC(=O)N(C)CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H75NO3/c1-5-8-11-14-17-19-20-21-23-26-29-32-37(40)39(4)34-33-38(41)42-35-36(30-27-24-16-13-10-7-3)31-28-25-22-18-15-12-9-6-2/h36H,5-35H2,1-4H3
InChIKeyNGBGSFHWJWJOEF-UHFFFAOYSA-N
XLogP11.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate 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 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate?
The IUPAC name of 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate (CID 18427127) is 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate.
What is the SMILES notation for 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate?
The canonical SMILES for 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate is CCCCCCCCCCCCCC(=O)N(C)CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate?
The InChIKey is NGBGSFHWJWJOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO3/c1-5-8-11-14-17-19-20-21-23-26-29-32-37(40)39(4)34-33-38(41)42-35-36(30-27-24-16-13-10-7-3)31-28-25-22-18-15-12-9-6-2/h36H,5-35H2,1-4H3.
What are the key properties of 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate?
2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate has a molecular weight of 594.02 g/mol, XLogP of 11.98, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 3-[methyl(tetradecanoyl)amino]propanoate is sourced from PubChem (CID 18427127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).