3-amino-4,4-dichlorohexadecanoic acid

C16H31Cl2NO2 — CID 170872530

IUPAC3-amino-4,4-dichlorohexadecanoic acid
SMILESCCCCCCCCCCCCC(Cl)(Cl)C(N)CC(=O)O
InChIInChI=1S/C16H31Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16(17,18)14(19)13-15(20)21/h14H,2-13,19H2,1H3,(H,20,21)
InChIKeyLPRLIJYLXVTWIB-UHFFFAOYSA-N
MW340.34 g/mol
LogP5.27
Rot. Bonds14

About 3-amino-4,4-dichlorohexadecanoic acid

3-amino-4,4-dichlorohexadecanoic acid (PubChem CID 170872530) has the molecular formula C16H31Cl2NO2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-amino-4,4-dichlorohexadecanoic acid.

Molecular Properties

Compound Name3-amino-4,4-dichlorohexadecanoic acid
PubChem CID170872530
Molecular FormulaC16H31Cl2NO2
Molecular Weight340.34 g/mol
Exact Mass339.17
IUPAC Name3-amino-4,4-dichlorohexadecanoic acid
SMILESCCCCCCCCCCCCC(Cl)(Cl)C(N)CC(=O)O
InChIInChI=1S/C16H31Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16(17,18)14(19)13-15(20)21/h14H,2-13,19H2,1H3,(H,20,21)
InChIKeyLPRLIJYLXVTWIB-UHFFFAOYSA-N
XLogP5.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.34
LogP ≤ 55.27
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'}

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Related Compounds

3-amino-4,4-dichloroicosanoic acid
CID 170872529
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
11-chloro-11-nonylhenicosane
CID 154304707
7-chloro-7-hexylheptadecane
CID 141000501
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-dichlorohexadecanoic acid?
The IUPAC name of 3-amino-4,4-dichlorohexadecanoic acid (CID 170872530) is 3-amino-4,4-dichlorohexadecanoic acid.
What is the SMILES notation for 3-amino-4,4-dichlorohexadecanoic acid?
The canonical SMILES for 3-amino-4,4-dichlorohexadecanoic acid is CCCCCCCCCCCCC(Cl)(Cl)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4,4-dichlorohexadecanoic acid?
The InChIKey is LPRLIJYLXVTWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16(17,18)14(19)13-15(20)21/h14H,2-13,19H2,1H3,(H,20,21).
What are the key properties of 3-amino-4,4-dichlorohexadecanoic acid?
3-amino-4,4-dichlorohexadecanoic acid has a molecular weight of 340.34 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dichlorohexadecanoic acid is sourced from PubChem (CID 170872530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).