2-decyl-16-[decyl(methyl)amino]hexadecanoic acid

C37H75NO2 — CID 87389190

IUPAC2-decyl-16-[decyl(methyl)amino]hexadecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCCCCCCCCN(C)CCCCCCCCCC)C(=O)O
InChIInChI=1S/C37H75NO2/c1-4-6-8-10-12-20-24-28-32-36(37(39)40)33-29-25-21-18-16-14-15-17-19-23-27-31-35-38(3)34-30-26-22-13-11-9-7-5-2/h36H,4-35H2,1-3H3,(H,39,40)
InChIKeyPXXMFVVTEJRWQE-UHFFFAOYSA-N
MW566.01 g/mol
LogP12.36
Rot. Bonds34

About 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid

2-decyl-16-[decyl(methyl)amino]hexadecanoic acid (PubChem CID 87389190) has the molecular formula C37H75NO2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid.

Molecular Properties

Compound Name2-decyl-16-[decyl(methyl)amino]hexadecanoic acid
PubChem CID87389190
Molecular FormulaC37H75NO2
Molecular Weight566.01 g/mol
Exact Mass565.58
IUPAC Name2-decyl-16-[decyl(methyl)amino]hexadecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCCCCCCCCN(C)CCCCCCCCCC)C(=O)O
InChIInChI=1S/C37H75NO2/c1-4-6-8-10-12-20-24-28-32-36(37(39)40)33-29-25-21-18-16-14-15-17-19-23-27-31-35-38(3)34-30-26-22-13-11-9-7-5-2/h36H,4-35H2,1-3H3,(H,39,40)
InChIKeyPXXMFVVTEJRWQE-UHFFFAOYSA-N
XLogP12.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid 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

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
2-[3-(dimethylamino)propyl]tetradecanoic acid
CID 174886479

Frequently Asked Questions

What is the IUPAC name of 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid?
The IUPAC name of 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid (CID 87389190) is 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid.
What is the SMILES notation for 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid?
The canonical SMILES for 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid is CCCCCCCCCCC(CCCCCCCCCCCCCCN(C)CCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid?
The InChIKey is PXXMFVVTEJRWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75NO2/c1-4-6-8-10-12-20-24-28-32-36(37(39)40)33-29-25-21-18-16-14-15-17-19-23-27-31-35-38(3)34-30-26-22-13-11-9-7-5-2/h36H,4-35H2,1-3H3,(H,39,40).
What are the key properties of 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid?
2-decyl-16-[decyl(methyl)amino]hexadecanoic acid has a molecular weight of 566.01 g/mol, XLogP of 12.36, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-16-[decyl(methyl)amino]hexadecanoic acid is sourced from PubChem (CID 87389190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).