3-(dihydroxycarbamoyl)hexadecylphosphonic acid

C17H36NO6P — CID 175366077

IUPAC3-(dihydroxycarbamoyl)hexadecylphosphonic acid
SMILESCCCCCCCCCCCCCC(CCP(=O)(O)O)C(=O)N(O)O
InChIInChI=1S/C17H36NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17(19)18(20)21)14-15-25(22,23)24/h16,20-21H,2-15H2,1H3,(H2,22,23,24)
InChIKeyPTPHISTYBPGPEJ-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.48
Rot. Bonds16

About 3-(dihydroxycarbamoyl)hexadecylphosphonic acid

3-(dihydroxycarbamoyl)hexadecylphosphonic acid (PubChem CID 175366077) has the molecular formula C17H36NO6P and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(dihydroxycarbamoyl)hexadecylphosphonic acid.

Molecular Properties

Compound Name3-(dihydroxycarbamoyl)hexadecylphosphonic acid
PubChem CID175366077
Molecular FormulaC17H36NO6P
Molecular Weight381.45 g/mol
Exact Mass381.23
IUPAC Name3-(dihydroxycarbamoyl)hexadecylphosphonic acid
SMILESCCCCCCCCCCCCCC(CCP(=O)(O)O)C(=O)N(O)O
InChIInChI=1S/C17H36NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17(19)18(20)21)14-15-25(22,23)24/h16,20-21H,2-15H2,1H3,(H2,22,23,24)
InChIKeyPTPHISTYBPGPEJ-UHFFFAOYSA-N
XLogP4.48
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-(dihydroxycarbamoyl)hexadecylphosphonic 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-ethyl-N,N-dihydroxypentadecanamide;phosphoric acid
CID 175200186
4-(dihydroxycarbamoyl)nonanoic acid
CID 175189999
3-aminoheptadecylphosphonic acid
CID 10125861
N,N-diethyl-2-octyldodecanamide
CID 54517458
hexylphosphonic acid;octylphosphonic acid
CID 155346901
[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid
CID 118059914
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
dodecylphosphonic acid;phosphoric acid
CID 88779225
octadecylphosphonic acid;zirconium
CID 87308115
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxycarbamoyl)hexadecylphosphonic acid?
The IUPAC name of 3-(dihydroxycarbamoyl)hexadecylphosphonic acid (CID 175366077) is 3-(dihydroxycarbamoyl)hexadecylphosphonic acid.
What is the SMILES notation for 3-(dihydroxycarbamoyl)hexadecylphosphonic acid?
The canonical SMILES for 3-(dihydroxycarbamoyl)hexadecylphosphonic acid is CCCCCCCCCCCCCC(CCP(=O)(O)O)C(=O)N(O)O.
What is the InChIKey of 3-(dihydroxycarbamoyl)hexadecylphosphonic acid?
The InChIKey is PTPHISTYBPGPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(17(19)18(20)21)14-15-25(22,23)24/h16,20-21H,2-15H2,1H3,(H2,22,23,24).
What are the key properties of 3-(dihydroxycarbamoyl)hexadecylphosphonic acid?
3-(dihydroxycarbamoyl)hexadecylphosphonic acid has a molecular weight of 381.45 g/mol, XLogP of 4.48, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxycarbamoyl)hexadecylphosphonic acid is sourced from PubChem (CID 175366077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).