1-phenoxypentadecylphosphonic acid

C21H37O4P — CID 118692933

IUPAC1-phenoxypentadecylphosphonic acid
SMILESCCCCCCCCCCCCCCC(Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C21H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(26(22,23)24)25-20-17-14-13-15-18-20/h13-15,17-18,21H,2-12,16,19H2,1H3,(H2,22,23,24)
InChIKeyLSQVGYWAQYCJBD-UHFFFAOYSA-N
MW384.50 g/mol
LogP6.66
Rot. Bonds16

About 1-phenoxypentadecylphosphonic acid

1-phenoxypentadecylphosphonic acid (PubChem CID 118692933) has the molecular formula C21H37O4P and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-phenoxypentadecylphosphonic acid.

Molecular Properties

Compound Name1-phenoxypentadecylphosphonic acid
PubChem CID118692933
Molecular FormulaC21H37O4P
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Name1-phenoxypentadecylphosphonic acid
SMILESCCCCCCCCCCCCCCC(Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C21H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(26(22,23)24)25-20-17-14-13-15-18-20/h13-15,17-18,21H,2-12,16,19H2,1H3,(H2,22,23,24)
InChIKeyLSQVGYWAQYCJBD-UHFFFAOYSA-N
XLogP6.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 56.66
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

1-phenoxypropylphosphonic acid
CID 22151507
1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
CID 141174641
bis(3-phenoxyundecan-2-yl) hydrogen phosphate
CID 139880759
1-phenoxyhexadecan-1-ol
CID 140512988
tetracosan-8-yloxybenzene
CID 154135377
decan-2-yloxybenzene
CID 12838331
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
bis(2-phenoxyundecyl) phosphono phosphate
CID 139670579
2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
undecan-6-yloxybenzene
CID 130316504
sodium 2-phenoxyoctadecanoate
CID 141463853

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypentadecylphosphonic acid?
The IUPAC name of 1-phenoxypentadecylphosphonic acid (CID 118692933) is 1-phenoxypentadecylphosphonic acid.
What is the SMILES notation for 1-phenoxypentadecylphosphonic acid?
The canonical SMILES for 1-phenoxypentadecylphosphonic acid is CCCCCCCCCCCCCCC(Oc1ccccc1)P(=O)(O)O.
What is the InChIKey of 1-phenoxypentadecylphosphonic acid?
The InChIKey is LSQVGYWAQYCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(26(22,23)24)25-20-17-14-13-15-18-20/h13-15,17-18,21H,2-12,16,19H2,1H3,(H2,22,23,24).
What are the key properties of 1-phenoxypentadecylphosphonic acid?
1-phenoxypentadecylphosphonic acid has a molecular weight of 384.50 g/mol, XLogP of 6.66, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypentadecylphosphonic acid is sourced from PubChem (CID 118692933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).