(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid

C21H37O4P — CID 20506876

IUPAC(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
SMILESCCCCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C21H37O4P/c1-8-9-10-11-12-16-15(14-26(23,24)25)13-17(20(2,3)4)19(22)18(16)21(5,6)7/h13,22H,8-12,14H2,1-7H3,(H2,23,24,25)
InChIKeyOKXPFRVBOULKNE-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.79
Rot. Bonds7

About (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid

(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid (PubChem CID 20506876) has the molecular formula C21H37O4P and a molecular weight of 384.50 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
PubChem CID20506876
Molecular FormulaC21H37O4P
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Name(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
SMILESCCCCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C21H37O4P/c1-8-9-10-11-12-16-15(14-26(23,24)25)13-17(20(2,3)4)19(22)18(16)21(5,6)7/h13,22H,8-12,14H2,1-7H3,(H2,23,24,25)
InChIKeyOKXPFRVBOULKNE-UHFFFAOYSA-N
XLogP5.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.79
H-Bond Donors ≤ 53
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

bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
chromium(6+);tris(2,6-ditert-butyl-3-hexyl-4-(phosphonatomethyl)phenol)
CID 173427631
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
CID 22101595
3-butyl-2,6-ditert-butyl-4-(5-butyldecan-5-yl)phenol
CID 57324525
tris[(3,5-ditert-butyl-4-hydroxy-2,6-dioctadecylphenyl)methyl] phosphate
CID 88767007
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
2,3-ditert-butyl-6-octylphenol
CID 101292747
23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid?
The IUPAC name of (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid (CID 20506876) is (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid.
What is the SMILES notation for (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid?
The canonical SMILES for (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid is CCCCCCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid?
The InChIKey is OKXPFRVBOULKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O4P/c1-8-9-10-11-12-16-15(14-26(23,24)25)13-17(20(2,3)4)19(22)18(16)21(5,6)7/h13,22H,8-12,14H2,1-7H3,(H2,23,24,25).
What are the key properties of (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid?
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid has a molecular weight of 384.50 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid is sourced from PubChem (CID 20506876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).