3-amino-4,4-dichloroicosanoic acid

C20H39Cl2NO2 — CID 170872529

IUPAC3-amino-4,4-dichloroicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(Cl)(Cl)C(N)CC(=O)O
InChIInChI=1S/C20H39Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21,22)18(23)17-19(24)25/h18H,2-17,23H2,1H3,(H,24,25)
InChIKeyWUHKHFYGRKYJMW-UHFFFAOYSA-N
MW396.44 g/mol
LogP6.83
Rot. Bonds18

About 3-amino-4,4-dichloroicosanoic acid

3-amino-4,4-dichloroicosanoic acid (PubChem CID 170872529) has the molecular formula C20H39Cl2NO2 and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-amino-4,4-dichloroicosanoic acid.

Molecular Properties

Compound Name3-amino-4,4-dichloroicosanoic acid
PubChem CID170872529
Molecular FormulaC20H39Cl2NO2
Molecular Weight396.44 g/mol
Exact Mass395.24
IUPAC Name3-amino-4,4-dichloroicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(Cl)(Cl)C(N)CC(=O)O
InChIInChI=1S/C20H39Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21,22)18(23)17-19(24)25/h18H,2-17,23H2,1H3,(H,24,25)
InChIKeyWUHKHFYGRKYJMW-UHFFFAOYSA-N
XLogP6.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-4,4-dichloroicosanoic 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

3-amino-4,4-dichlorohexadecanoic acid
CID 170872530
3-aminononanoic acid
CID 2832746
2-chloro-2-decylpropanedioic acid
CID 4986950
sodium;3-aminohenicosanoic acid;hydride
CID 175144455
1,1,2,2-tetrachlorooctane
CID 18402260
11-decyltetracosan-11-ol;2-hydroxybutanedioic acid
CID 175272313
11-chloro-11-decylpentacosane
CID 19690403
7-chloro-7-hexylheptadecane
CID 141000501
11-chloro-11-nonylhenicosane
CID 154304707
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2,2,3,3-tetrachlorodecanoic acid
CID 91357107

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dichloroicosanoic acid?
The IUPAC name of 3-amino-4,4-dichloroicosanoic acid (CID 170872529) is 3-amino-4,4-dichloroicosanoic acid.
What is the SMILES notation for 3-amino-4,4-dichloroicosanoic acid?
The canonical SMILES for 3-amino-4,4-dichloroicosanoic acid is CCCCCCCCCCCCCCCCC(Cl)(Cl)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4,4-dichloroicosanoic acid?
The InChIKey is WUHKHFYGRKYJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(21,22)18(23)17-19(24)25/h18H,2-17,23H2,1H3,(H,24,25).
What are the key properties of 3-amino-4,4-dichloroicosanoic acid?
3-amino-4,4-dichloroicosanoic acid has a molecular weight of 396.44 g/mol, XLogP of 6.83, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dichloroicosanoic acid is sourced from PubChem (CID 170872529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).