(4-pentadecylphenyl)methylphosphonic acid

C22H39O3P — CID 59054073

IUPAC(4-pentadecylphenyl)methylphosphonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C22H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-18-22(19-17-21)20-26(23,24)25/h16-19H,2-15,20H2,1H3,(H2,23,24,25)
InChIKeyXWVBRTAQHMKHCE-UHFFFAOYSA-N
MW382.53 g/mol
LogP7.00
Rot. Bonds16

About (4-pentadecylphenyl)methylphosphonic acid

(4-pentadecylphenyl)methylphosphonic acid (PubChem CID 59054073) has the molecular formula C22H39O3P and a molecular weight of 382.53 g/mol. Its IUPAC name is (4-pentadecylphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(4-pentadecylphenyl)methylphosphonic acid
PubChem CID59054073
Molecular FormulaC22H39O3P
Molecular Weight382.53 g/mol
Exact Mass382.26
IUPAC Name(4-pentadecylphenyl)methylphosphonic acid
SMILESCCCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C22H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-18-22(19-17-21)20-26(23,24)25/h16-19H,2-15,20H2,1H3,(H2,23,24,25)
InChIKeyXWVBRTAQHMKHCE-UHFFFAOYSA-N
XLogP7.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 57.00
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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Frequently Asked Questions

What is the IUPAC name of (4-pentadecylphenyl)methylphosphonic acid?
The IUPAC name of (4-pentadecylphenyl)methylphosphonic acid (CID 59054073) is (4-pentadecylphenyl)methylphosphonic acid.
What is the SMILES notation for (4-pentadecylphenyl)methylphosphonic acid?
The canonical SMILES for (4-pentadecylphenyl)methylphosphonic acid is CCCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1.
What is the InChIKey of (4-pentadecylphenyl)methylphosphonic acid?
The InChIKey is XWVBRTAQHMKHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-16-18-22(19-17-21)20-26(23,24)25/h16-19H,2-15,20H2,1H3,(H2,23,24,25).
What are the key properties of (4-pentadecylphenyl)methylphosphonic acid?
(4-pentadecylphenyl)methylphosphonic acid has a molecular weight of 382.53 g/mol, XLogP of 7.00, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentadecylphenyl)methylphosphonic acid is sourced from PubChem (CID 59054073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).