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

C22H34O5 — CID 87994184

IUPAC3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
SMILESCCC(C)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CC(=O)O
InChIInChI=1S/C22H34O5/c1-9-22(8,27-18(25)12-17(23)24)13-14-10-15(20(2,3)4)19(26)16(11-14)21(5,6)7/h10-11,26H,9,12-13H2,1-8H3,(H,23,24)
InChIKeyGEEKSJNGUFHLEP-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.72
Rot. Bonds6

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

3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 87994184) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
PubChem CID87994184
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid
SMILESCCC(C)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CC(=O)O
InChIInChI=1S/C22H34O5/c1-9-22(8,27-18(25)12-17(23)24)13-14-10-15(20(2,3)4)19(26)16(11-14)21(5,6)7/h10-11,26H,9,12-13H2,1-8H3,(H,23,24)
InChIKeyGEEKSJNGUFHLEP-UHFFFAOYSA-N
XLogP4.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl] acetate
CID 143820968
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
CID 155011051
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropyl] 2-chloroacetate
CID 88750003
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-ethylbutanethioic S-acid
CID 91194575
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
CID 87839503
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-3-(1-sulfanylethoxy)propanoic acid
CID 90169511
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
(2-methyl-1-phenylbutan-2-yl) butanoate
CID 174407346
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid (CID 87994184) is 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid is CCC(C)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CC(=O)O.
What is the InChIKey of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid?
The InChIKey is GEEKSJNGUFHLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-9-22(8,27-18(25)12-17(23)24)13-14-10-15(20(2,3)4)19(26)16(11-14)21(5,6)7/h10-11,26H,9,12-13H2,1-8H3,(H,23,24).
What are the key properties of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid?
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 378.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylbutan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 87994184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).