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

C19H33O5P — CID 174633953

IUPAC(2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate
SMILESCCOP(=O)(OCc1ccc(O)cc1)OCC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H33O5P/c1-8-22-25(21,23-13-15-9-11-16(20)12-10-15)24-14-17(18(2,3)4)19(5,6)7/h9-12,17,20H,8,13-14H2,1-7H3
InChIKeySHPPWSRLDPVCOC-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.78
Rot. Bonds8

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

(2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate (PubChem CID 174633953) has the molecular formula C19H33O5P and a molecular weight of 372.44 g/mol. Its IUPAC name is (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate.

Molecular Properties

Compound Name(2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate
PubChem CID174633953
Molecular FormulaC19H33O5P
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name(2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate
SMILESCCOP(=O)(OCc1ccc(O)cc1)OCC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H33O5P/c1-8-22-25(21,23-13-15-9-11-16(20)12-10-15)24-14-17(18(2,3)4)19(5,6)7/h9-12,17,20H,8,13-14H2,1-7H3
InChIKeySHPPWSRLDPVCOC-UHFFFAOYSA-N
XLogP5.78
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl bis(4-hydroxyphenyl) phosphate
CID 137357860
ethoxy-[1-(4-hydroxyphenyl)-2,2-dimethylpropyl]phosphinic acid
CID 141142647
(3,4-dichlorophenyl)methyl diethyl phosphate
CID 91622424
ethoxy-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]methyl]phosphinic acid
CID 87175840
benzyl ethyl methyl phosphate
CID 152677778
diethyl (2-hydroxyphenyl)methyl phosphate
CID 174892614
dibenzyl [(2R,3S,4R)-2,3,4-trihydroxyhexyl] phosphate
CID 10669267
[2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutyl] ethyl hydrogen phosphate
CID 151528019
2,3-bis(diethoxyphosphoryloxy)propyl 2,4-dihydroxybenzoate
CID 90145184
tert-butyl-[[4-(diethoxyphosphorylmethyl)phenyl]methoxy]-dimethylsilane
CID 42600508
diethyl [(2S,3R,4R,5R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)hexyl] phosphate
CID 70348497
tris[(4-fluorophenyl)methyl] phosphate
CID 139934024

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate?
The IUPAC name of (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate (CID 174633953) is (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate.
What is the SMILES notation for (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate?
The canonical SMILES for (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate is CCOP(=O)(OCc1ccc(O)cc1)OCC(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate?
The InChIKey is SHPPWSRLDPVCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O5P/c1-8-22-25(21,23-13-15-9-11-16(20)12-10-15)24-14-17(18(2,3)4)19(5,6)7/h9-12,17,20H,8,13-14H2,1-7H3.
What are the key properties of (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate?
(2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate has a molecular weight of 372.44 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3,3-dimethylbutyl) ethyl (4-hydroxyphenyl)methyl phosphate is sourced from PubChem (CID 174633953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).