heptadecan-2-ylphosphonic acid

C17H37O3P — CID 86620819

IUPACheptadecan-2-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCC(C)P(=O)(O)O
InChIInChI=1S/C17H37O3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)21(18,19)20/h17H,3-16H2,1-2H3,(H2,18,19,20)
InChIKeyOSABJDJAKFPMIE-UHFFFAOYSA-N
MW320.45 g/mol
LogP6.03
Rot. Bonds15

About heptadecan-2-ylphosphonic acid

heptadecan-2-ylphosphonic acid (PubChem CID 86620819) has the molecular formula C17H37O3P and a molecular weight of 320.45 g/mol. Its IUPAC name is heptadecan-2-ylphosphonic acid.

Molecular Properties

Compound Nameheptadecan-2-ylphosphonic acid
PubChem CID86620819
Molecular FormulaC17H37O3P
Molecular Weight320.45 g/mol
Exact Mass320.25
IUPAC Nameheptadecan-2-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCC(C)P(=O)(O)O
InChIInChI=1S/C17H37O3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)21(18,19)20/h17H,3-16H2,1-2H3,(H2,18,19,20)
InChIKeyOSABJDJAKFPMIE-UHFFFAOYSA-N
XLogP6.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.45
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

decan-2-ylphosphonic acid
CID 22076607
octan-2-ylphosphonic acid
CID 18365588
2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid
CID 174495671
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
CID 173084033
CID 173084033
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
nonan-3-ylphosphonic acid
CID 151472369
dodecane;phosphoric acid
CID 88801558
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126

Frequently Asked Questions

What is the IUPAC name of heptadecan-2-ylphosphonic acid?
The IUPAC name of heptadecan-2-ylphosphonic acid (CID 86620819) is heptadecan-2-ylphosphonic acid.
What is the SMILES notation for heptadecan-2-ylphosphonic acid?
The canonical SMILES for heptadecan-2-ylphosphonic acid is CCCCCCCCCCCCCCCC(C)P(=O)(O)O.
What is the InChIKey of heptadecan-2-ylphosphonic acid?
The InChIKey is OSABJDJAKFPMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37O3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)21(18,19)20/h17H,3-16H2,1-2H3,(H2,18,19,20).
What are the key properties of heptadecan-2-ylphosphonic acid?
heptadecan-2-ylphosphonic acid has a molecular weight of 320.45 g/mol, XLogP of 6.03, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-2-ylphosphonic acid is sourced from PubChem (CID 86620819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).