4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate

C22H30O4 — CID 162034516

IUPAC4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C12H16O3.C10H14O/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyYWLSZAQPAVZIMZ-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.64
Rot. Bonds5

About 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate (PubChem CID 162034516) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
PubChem CID162034516
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C12H16O3.C10H14O/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyYWLSZAQPAVZIMZ-UHFFFAOYSA-N
XLogP5.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
CID 158585618
4-butan-2-ylphenol;3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one;[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 159926891

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate (CID 162034516) is 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The InChIKey is YWLSZAQPAVZIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C10H14O/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-8(2)9-4-6-10(11)7-5-9/h5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 358.48 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162034516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).