12-phenoxydodecylphosphonic acid

C18H31O4P — CID 102430070

IUPAC12-phenoxydodecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCOc1ccccc1
InChIInChI=1S/C18H31O4P/c19-23(20,21)17-13-8-6-4-2-1-3-5-7-12-16-22-18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H2,19,20,21)
InChIKeyMVTJQFJJYURUOJ-UHFFFAOYSA-N
MW342.42 g/mol
LogP5.14
Rot. Bonds14

About 12-phenoxydodecylphosphonic acid

12-phenoxydodecylphosphonic acid (PubChem CID 102430070) has the molecular formula C18H31O4P and a molecular weight of 342.42 g/mol. Its IUPAC name is 12-phenoxydodecylphosphonic acid.

Molecular Properties

Compound Name12-phenoxydodecylphosphonic acid
PubChem CID102430070
Molecular FormulaC18H31O4P
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name12-phenoxydodecylphosphonic acid
SMILESO=P(O)(O)CCCCCCCCCCCCOc1ccccc1
InChIInChI=1S/C18H31O4P/c19-23(20,21)17-13-8-6-4-2-1-3-5-7-12-16-22-18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H2,19,20,21)
InChIKeyMVTJQFJJYURUOJ-UHFFFAOYSA-N
XLogP5.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

12-(4-benzoylphenoxy)dodecylphosphonic acid
CID 86002204
[hydroxymethyl(8-phenoxyoctyl)phosphoryl]methanol
CID 10757629
4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid
CID 19613993
7-phenoxyheptan-1-ol
CID 15856264
9-phenoxynonanoic acid
CID 15887638
2-methoxyethoxy(3-phenoxypropyl)phosphinic acid
CID 139679827
phenyl dihydrogen phosphate;2-phosphonoethylphosphonic acid
CID 158952926
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
10-phenoxydecane-1-sulfonic acid
CID 58984193
pentoxybenzene;undecane
CID 174778179
5-phosphonopentylphosphonic acid
CID 2773804
4-[2-(2-aminoethyl)phenoxy]butylphosphonic acid
CID 177244410

Frequently Asked Questions

What is the IUPAC name of 12-phenoxydodecylphosphonic acid?
The IUPAC name of 12-phenoxydodecylphosphonic acid (CID 102430070) is 12-phenoxydodecylphosphonic acid.
What is the SMILES notation for 12-phenoxydodecylphosphonic acid?
The canonical SMILES for 12-phenoxydodecylphosphonic acid is O=P(O)(O)CCCCCCCCCCCCOc1ccccc1.
What is the InChIKey of 12-phenoxydodecylphosphonic acid?
The InChIKey is MVTJQFJJYURUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O4P/c19-23(20,21)17-13-8-6-4-2-1-3-5-7-12-16-22-18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H2,19,20,21).
What are the key properties of 12-phenoxydodecylphosphonic acid?
12-phenoxydodecylphosphonic acid has a molecular weight of 342.42 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenoxydodecylphosphonic acid is sourced from PubChem (CID 102430070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).