[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate

C20H24O3 — CID 130261506

IUPAC[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O3/c1-5-20(3,4)19(22)23-17-12-10-16(11-13-17)18(21)15-8-6-14(2)7-9-15/h6-13,18,21H,5H2,1-4H3
InChIKeyVZRAJOPBIVEEDH-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.42
Rot. Bonds5

About [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate

[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate (PubChem CID 130261506) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
PubChem CID130261506
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O3/c1-5-20(3,4)19(22)23-17-12-10-16(11-13-17)18(21)15-8-6-14(2)7-9-15/h6-13,18,21H,5H2,1-4H3
InChIKeyVZRAJOPBIVEEDH-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate
CID 158704742
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
6-butan-2-ylnaphthalen-2-ol;(4-methylphenyl) 2,2-dimethylbutanoate;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
CID 158165057

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate (CID 130261506) is [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(C(O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate?
The InChIKey is VZRAJOPBIVEEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-5-20(3,4)19(22)23-17-12-10-16(11-13-17)18(21)15-8-6-14(2)7-9-15/h6-13,18,21H,5H2,1-4H3.
What are the key properties of [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate?
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate has a molecular weight of 312.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 130261506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).