(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid

C13H21O4P — CID 22101595

IUPAC(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
SMILESCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C13H21O4P/c1-8-9(2)12(14)11(13(3,4)5)6-10(8)7-18(15,16)17/h6,14H,7H2,1-5H3,(H2,15,16,17)
InChIKeyNPFLOZXULIUQGE-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.98
Rot. Bonds2

About (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid

(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid (PubChem CID 22101595) has the molecular formula C13H21O4P and a molecular weight of 272.28 g/mol. Its IUPAC name is (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
PubChem CID22101595
Molecular FormulaC13H21O4P
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
SMILESCc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C13H21O4P/c1-8-9(2)12(14)11(13(3,4)5)6-10(8)7-18(15,16)17/h6,14H,7H2,1-5H3,(H2,15,16,17)
InChIKeyNPFLOZXULIUQGE-UHFFFAOYSA-N
XLogP2.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
6-tert-butyl-4-[(dimethylamino)methyl]-2,3-dimethylphenol
CID 22101590
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
(3,5-ditert-butyl-2-hexyl-4-hydroxyphenyl)methylphosphonic acid
CID 20506876
6-tert-butyl-4-[(2,2-dimethylhydrazinyl)methyl]-2,3-dimethylphenol
CID 57063776
3-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-N-methyl-N-tetracosylpropanamide
CID 54302474
4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289
(4-hydroxy-2,3,5,6-tetramethylphenyl)methylphosphonic acid
CID 129221031
[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 102313715
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
CID 162331984
CID 162331984

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid?
The IUPAC name of (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid (CID 22101595) is (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid.
What is the SMILES notation for (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid?
The canonical SMILES for (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid is Cc1c(CP(=O)(O)O)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid?
The InChIKey is NPFLOZXULIUQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O4P/c1-8-9(2)12(14)11(13(3,4)5)6-10(8)7-18(15,16)17/h6,14H,7H2,1-5H3,(H2,15,16,17).
What are the key properties of (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid?
(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid has a molecular weight of 272.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid is sourced from PubChem (CID 22101595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).