(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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Related Compounds

(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)methylphosphonic acid
CID 22101595
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl-octadecoxyphosphinic acid
CID 174952166
3-[bis(2,4-ditert-butylphenoxy)phosphorylmethyl]-6-tert-butyl-2,4-dimethylphenol
CID 88793892
6-tert-butyl-2,4-dimethyl-3-(methylaminomethyl)phenol
CID 20574810
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetate
CID 140981053
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
ethyl 2-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]prop-2-enoate
CID 141186251
(4-hydroxy-2,3,5,6-tetramethylphenyl)methylphosphonic acid
CID 129221031
bis((2-butyl-3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid);nickel
CID 88782473
2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalate
CID 22019962
2,3-bis[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylsulfanyl]terephthalic acid
CID 22019963

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).