[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate

C21H34O3 — CID 143820968

IUPAC[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate
SMILESCCC(C)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)=O
InChIInChI=1S/C21H34O3/c1-10-21(9,24-14(2)22)13-15-11-16(19(3,4)5)18(23)17(12-15)20(6,7)8/h11-12,23H,10,13H2,1-9H3
InChIKeyDOTJOEHYOPLNRO-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.26
Rot. Bonds4

About [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate

[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate (PubChem CID 143820968) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate
PubChem CID143820968
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate
SMILESCCC(C)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)=O
InChIInChI=1S/C21H34O3/c1-10-21(9,24-14(2)22)13-15-11-16(19(3,4)5)18(23)17(12-15)20(6,7)8/h11-12,23H,10,13H2,1-9H3
InChIKeyDOTJOEHYOPLNRO-UHFFFAOYSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate with MolForge

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Related Compounds

3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
CID 87994184
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
CID 88750003
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
CID 57227940
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid
CID 90169511
4-(3-amino-2,2-dimethylpropyl)-2,6-ditert-butylphenol
CID 20536288
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-nitropropyl]phenol
CID 21434885
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate?
The IUPAC name of [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate (CID 143820968) is [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate.
What is the SMILES notation for [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate?
The canonical SMILES for [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate is CCC(C)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)=O.
What is the InChIKey of [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate?
The InChIKey is DOTJOEHYOPLNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-10-21(9,24-14(2)22)13-15-11-16(19(3,4)5)18(23)17(12-15)20(6,7)8/h11-12,23H,10,13H2,1-9H3.
What are the key properties of [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate?
[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate has a molecular weight of 334.50 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate is sourced from PubChem (CID 143820968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).