(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid

C13H21O4P — CID 21311773

IUPAC(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CP(=O)(O)O
InChIInChI=1S/C13H21O4P/c1-8-6-11(13(3,4)5)12(14)9(2)10(8)7-18(15,16)17/h6,14H,7H2,1-5H3,(H2,15,16,17)
InChIKeyHMWRZYOIRDUHIB-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.98
Rot. Bonds2

About (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid

(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid (PubChem CID 21311773) has the molecular formula C13H21O4P and a molecular weight of 272.28 g/mol. Its IUPAC name is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid.

Molecular Properties

Compound Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
PubChem CID21311773
Molecular FormulaC13H21O4P
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CP(=O)(O)O
InChIInChI=1S/C13H21O4P/c1-8-6-11(13(3,4)5)12(14)9(2)10(8)7-18(15,16)17/h6,14H,7H2,1-5H3,(H2,15,16,17)
InChIKeyHMWRZYOIRDUHIB-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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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid?
The IUPAC name of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid (CID 21311773) is (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid.
What is the SMILES notation for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid?
The canonical SMILES for (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid is Cc1cc(C(C)(C)C)c(O)c(C)c1CP(=O)(O)O.
What is the InChIKey of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid?
The InChIKey is HMWRZYOIRDUHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O4P/c1-8-6-11(13(3,4)5)12(14)9(2)10(8)7-18(15,16)17/h6,14H,7H2,1-5H3,(H2,15,16,17).
What are the key properties of (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid?
(4-tert-butyl-3-hydroxy-2,6-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 (4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid is sourced from PubChem (CID 21311773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).