[2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate

C19H33O5P — CID 151528019

IUPAC[2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC(Cc1ccc(O)cc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H33O5P/c1-8-23-25(21,22)24-14-19(17(2,3)4,18(5,6)7)13-15-9-11-16(20)12-10-15/h9-12,20H,8,13-14H2,1-7H3,(H,21,22)
InChIKeyPVWOJUYABJOKHN-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.17
Rot. Bonds7

About [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate

[2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate (PubChem CID 151528019) has the molecular formula C19H33O5P and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate
PubChem CID151528019
Molecular FormulaC19H33O5P
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name[2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC(Cc1ccc(O)cc1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H33O5P/c1-8-23-25(21,22)24-14-19(17(2,3)4,18(5,6)7)13-15-9-11-16(20)12-10-15/h9-12,20H,8,13-14H2,1-7H3,(H,21,22)
InChIKeyPVWOJUYABJOKHN-UHFFFAOYSA-N
XLogP5.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate?
The IUPAC name of [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate (CID 151528019) is [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate.
What is the SMILES notation for [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate?
The canonical SMILES for [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate is CCOP(=O)(O)OCC(Cc1ccc(O)cc1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate?
The InChIKey is PVWOJUYABJOKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O5P/c1-8-23-25(21,22)24-14-19(17(2,3)4,18(5,6)7)13-15-9-11-16(20)12-10-15/h9-12,20H,8,13-14H2,1-7H3,(H,21,22).
What are the key properties of [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate?
[2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate has a molecular weight of 372.44 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate is sourced from PubChem (CID 151528019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).