(4-tetradecylphenyl)methylphosphonic acid

C21H37O3P — CID 127045639

IUPAC(4-tetradecylphenyl)methylphosphonic acid
SMILESCCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24)
InChIKeyBVNLYJVVVUDOPS-UHFFFAOYSA-N
MW368.50 g/mol
LogP6.61
Rot. Bonds15

About (4-tetradecylphenyl)methylphosphonic acid

(4-tetradecylphenyl)methylphosphonic acid (PubChem CID 127045639) has the molecular formula C21H37O3P and a molecular weight of 368.50 g/mol. Its IUPAC name is (4-tetradecylphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(4-tetradecylphenyl)methylphosphonic acid
PubChem CID127045639
Molecular FormulaC21H37O3P
Molecular Weight368.50 g/mol
Exact Mass368.25
IUPAC Name(4-tetradecylphenyl)methylphosphonic acid
SMILESCCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24)
InChIKeyBVNLYJVVVUDOPS-UHFFFAOYSA-N
XLogP6.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 56.61
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-tetradecylphenyl)methylphosphonic acid?
The IUPAC name of (4-tetradecylphenyl)methylphosphonic acid (CID 127045639) is (4-tetradecylphenyl)methylphosphonic acid.
What is the SMILES notation for (4-tetradecylphenyl)methylphosphonic acid?
The canonical SMILES for (4-tetradecylphenyl)methylphosphonic acid is CCCCCCCCCCCCCCc1ccc(CP(=O)(O)O)cc1.
What is the InChIKey of (4-tetradecylphenyl)methylphosphonic acid?
The InChIKey is BVNLYJVVVUDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24).
What are the key properties of (4-tetradecylphenyl)methylphosphonic acid?
(4-tetradecylphenyl)methylphosphonic acid has a molecular weight of 368.50 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tetradecylphenyl)methylphosphonic acid is sourced from PubChem (CID 127045639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).