[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate

C21H26O4 — CID 54549761

IUPAC[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate
SMILESCC(C)(C)CC(=O)OOc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H26O4/c1-20(2,3)14-19(23)25-24-18-12-8-16(9-13-18)21(4,5)15-6-10-17(22)11-7-15/h6-13,22H,14H2,1-5H3
InChIKeyZJBUNEWXXGDYPU-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.99
Rot. Bonds5

About [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate

[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate (PubChem CID 54549761) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate.

Molecular Properties

Compound Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate
PubChem CID54549761
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate
SMILESCC(C)(C)CC(=O)OOc1ccc(C(C)(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H26O4/c1-20(2,3)14-19(23)25-24-18-12-8-16(9-13-18)21(4,5)15-6-10-17(22)11-7-15/h6-13,22H,14H2,1-5H3
InChIKeyZJBUNEWXXGDYPU-UHFFFAOYSA-N
XLogP4.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(4-hydroxyphenyl)(1,3-13C2)propan-2-yl]phenyl](1,3-13C2)propan-2-yl]phenol
CID 139024042
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
carbamoyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 175567779
disodium bisphenol-A
CID 66941220
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;silver
CID 118588949
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
bis[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]methanone;methane
CID 159686402
ethane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] ethaneperoxoate
CID 91574061
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
dichloromethane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 158726740
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate?
The IUPAC name of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate (CID 54549761) is [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate.
What is the SMILES notation for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate?
The canonical SMILES for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate is CC(C)(C)CC(=O)OOc1ccc(C(C)(C)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate?
The InChIKey is ZJBUNEWXXGDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-20(2,3)14-19(23)25-24-18-12-8-16(9-13-18)21(4,5)15-6-10-17(22)11-7-15/h6-13,22H,14H2,1-5H3.
What are the key properties of [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate?
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate has a molecular weight of 342.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 3,3-dimethylbutaneperoxoate is sourced from PubChem (CID 54549761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).