[3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid

C13H21O4P — CID 70361091

IUPAC[3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid
SMILESCc1cc(C(C)(C)CCP(=O)(O)O)cc(C)c1O
InChIInChI=1S/C13H21O4P/c1-9-7-11(8-10(2)12(9)14)13(3,4)5-6-18(15,16)17/h7-8,14H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyCLTVGUZBGIGINY-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.85
Rot. Bonds4

About [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid

[3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid (PubChem CID 70361091) has the molecular formula C13H21O4P and a molecular weight of 272.28 g/mol. Its IUPAC name is [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid.

Molecular Properties

Compound Name[3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid
PubChem CID70361091
Molecular FormulaC13H21O4P
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name[3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid
SMILESCc1cc(C(C)(C)CCP(=O)(O)O)cc(C)c1O
InChIInChI=1S/C13H21O4P/c1-9-7-11(8-10(2)12(9)14)13(3,4)5-6-18(15,16)17/h7-8,14H,5-6H2,1-4H3,(H2,15,16,17)
InChIKeyCLTVGUZBGIGINY-UHFFFAOYSA-N
XLogP2.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.85
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 [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid?
The IUPAC name of [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid (CID 70361091) is [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid.
What is the SMILES notation for [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid?
The canonical SMILES for [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid is Cc1cc(C(C)(C)CCP(=O)(O)O)cc(C)c1O.
What is the InChIKey of [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid?
The InChIKey is CLTVGUZBGIGINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O4P/c1-9-7-11(8-10(2)12(9)14)13(3,4)5-6-18(15,16)17/h7-8,14H,5-6H2,1-4H3,(H2,15,16,17).
What are the key properties of [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid?
[3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid has a molecular weight of 272.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxy-3,5-dimethylphenyl)-3-methylbutyl]phosphonic acid is sourced from PubChem (CID 70361091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).