(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid

C19H33O4P — CID 56619039

IUPAC(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
SMILESCCCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C
InChIInChI=1S/C19H33O4P/c1-8-9-10-23-17-15(18(2,3)4)11-14(13-24(20,21)22)12-16(17)19(5,6)7/h11-12H,8-10,13H2,1-7H3,(H2,20,21,22)
InChIKeyZFIJDOXHGQQUPJ-UHFFFAOYSA-N
MW356.44 g/mol
LogP5.14
Rot. Bonds6

About (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid

(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid (PubChem CID 56619039) has the molecular formula C19H33O4P and a molecular weight of 356.44 g/mol. Its IUPAC name is (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
PubChem CID56619039
Molecular FormulaC19H33O4P
Molecular Weight356.44 g/mol
Exact Mass356.21
IUPAC Name(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
SMILESCCCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C
InChIInChI=1S/C19H33O4P/c1-8-9-10-23-17-15(18(2,3)4)11-14(13-24(20,21)22)12-16(17)19(5,6)7/h11-12H,8-10,13H2,1-7H3,(H2,20,21,22)
InChIKeyZFIJDOXHGQQUPJ-UHFFFAOYSA-N
XLogP5.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.44
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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Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid?
The IUPAC name of (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid (CID 56619039) is (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid.
What is the SMILES notation for (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid?
The canonical SMILES for (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid is CCCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.
What is the InChIKey of (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid?
The InChIKey is ZFIJDOXHGQQUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O4P/c1-8-9-10-23-17-15(18(2,3)4)11-14(13-24(20,21)22)12-16(17)19(5,6)7/h11-12H,8-10,13H2,1-7H3,(H2,20,21,22).
What are the key properties of (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid?
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid has a molecular weight of 356.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid is sourced from PubChem (CID 56619039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).