17-iodoheptadecylphosphonic acid

C17H36IO3P — CID 87684337

IUPAC17-iodoheptadecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCI
InChIInChI=1S/C17H36IO3P/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(19,20)21/h1-17H2,(H2,19,20,21)
InChIKeyXYMAQFMYFPDFNZ-UHFFFAOYSA-N
MW446.35 g/mol
LogP6.45
Rot. Bonds17

About 17-iodoheptadecylphosphonic acid

17-iodoheptadecylphosphonic acid (PubChem CID 87684337) has the molecular formula C17H36IO3P and a molecular weight of 446.35 g/mol. Its IUPAC name is 17-iodoheptadecylphosphonic acid.

Molecular Properties

Compound Name17-iodoheptadecylphosphonic acid
PubChem CID87684337
Molecular FormulaC17H36IO3P
Molecular Weight446.35 g/mol
Exact Mass446.14
IUPAC Name17-iodoheptadecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCCCCCCI
InChIInChI=1S/C17H36IO3P/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(19,20)21/h1-17H2,(H2,19,20,21)
InChIKeyXYMAQFMYFPDFNZ-UHFFFAOYSA-N
XLogP6.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-iododecylphosphonic acid
CID 87686645
7-iodoheptylphosphonic acid
CID 87684767
5-phosphonopentylphosphonic acid
CID 2773804
19-bromononadecylphosphonic acid
CID 87687011
38-bromooctatriacontylphosphonic acid
CID 87683541
24-sulfanyltetracosylphosphonic acid
CID 87685471
27-bromoheptacosylphosphonic acid
CID 87683484
11-bromoundecylphosphonic acid
CID 87683960
hexylphosphonic acid;octylphosphonic acid
CID 155346901
7-sulfanylheptylphosphonic acid
CID 87685663
5-bromopentylphosphonic acid
CID 22708594
26-bromohexacosylphosphonic acid
CID 87681118

Frequently Asked Questions

What is the IUPAC name of 17-iodoheptadecylphosphonic acid?
The IUPAC name of 17-iodoheptadecylphosphonic acid (CID 87684337) is 17-iodoheptadecylphosphonic acid.
What is the SMILES notation for 17-iodoheptadecylphosphonic acid?
The canonical SMILES for 17-iodoheptadecylphosphonic acid is O=P(O)(O)CCCCCCCCCCCCCCCCCI.
What is the InChIKey of 17-iodoheptadecylphosphonic acid?
The InChIKey is XYMAQFMYFPDFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36IO3P/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22(19,20)21/h1-17H2,(H2,19,20,21).
What are the key properties of 17-iodoheptadecylphosphonic acid?
17-iodoheptadecylphosphonic acid has a molecular weight of 446.35 g/mol, XLogP of 6.45, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-iodoheptadecylphosphonic acid is sourced from PubChem (CID 87684337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).