ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate

C17H29O5P — CID 139720617

IUPACditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate
SMILESCCc1cc(O)ccc1COP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C17H29O5P/c1-8-13-11-15(18)10-9-14(13)12-20-23(19,21-16(2,3)4)22-17(5,6)7/h9-11,18H,8,12H2,1-7H3
InChIKeyAISVGHIMFPLZMD-UHFFFAOYSA-N
MW344.39 g/mol
LogP5.21
Rot. Bonds6

About ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate

ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate (PubChem CID 139720617) has the molecular formula C17H29O5P and a molecular weight of 344.39 g/mol. Its IUPAC name is ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate.

Molecular Properties

Compound Nameditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate
PubChem CID139720617
Molecular FormulaC17H29O5P
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Nameditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate
SMILESCCc1cc(O)ccc1COP(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C17H29O5P/c1-8-13-11-15(18)10-9-14(13)12-20-23(19,21-16(2,3)4)22-17(5,6)7/h9-11,18H,8,12H2,1-7H3
InChIKeyAISVGHIMFPLZMD-UHFFFAOYSA-N
XLogP5.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate?
The IUPAC name of ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate (CID 139720617) is ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate.
What is the SMILES notation for ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate?
The canonical SMILES for ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate is CCc1cc(O)ccc1COP(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate?
The InChIKey is AISVGHIMFPLZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O5P/c1-8-13-11-15(18)10-9-14(13)12-20-23(19,21-16(2,3)4)22-17(5,6)7/h9-11,18H,8,12H2,1-7H3.
What are the key properties of ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate?
ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate has a molecular weight of 344.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2-ethyl-4-hydroxyphenyl)methyl phosphate is sourced from PubChem (CID 139720617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).