2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid

C22H34O5 — CID 175529897

IUPAC2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O5/c1-13(18(23)24)14-11-15(20(2,3)4)17(16(12-14)21(5,6)7)26-19(25)27-22(8,9)10/h11-13H,1-10H3,(H,23,24)
InChIKeyAQQZCFKNXSAFMD-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.78
Rot. Bonds3

About 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid

2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid (PubChem CID 175529897) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
PubChem CID175529897
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
SMILESCC(C(=O)O)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C22H34O5/c1-13(18(23)24)14-11-15(20(2,3)4)17(16(12-14)21(5,6)7)26-19(25)27-22(8,9)10/h11-13H,1-10H3,(H,23,24)
InChIKeyAQQZCFKNXSAFMD-UHFFFAOYSA-N
XLogP5.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
CID 118443320
[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate
CID 130208235
tert-butyl [2,6-ditert-butyl-4-[[3-[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]-2,2-bis[[3,5-ditert-butyl-N-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]methyl]propyl]-methylamino]phenyl] carbonate
CID 118443368
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163
tert-butyl [2,6-ditert-butyl-4-[3-(2,6-ditert-butyl-4-ethylphenoxy)carbonyloxy-2,3-dimethylbutan-2-yl]phenyl] carbonate
CID 130217740
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl (2,6-diiodo-4-methylphenyl) carbonate
CID 171737175
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-2-methyl-3-oxopropanoic acid
CID 89228524
hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane
CID 145013155
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The IUPAC name of 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid (CID 175529897) is 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The canonical SMILES for 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid is CC(C(=O)O)c1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The InChIKey is AQQZCFKNXSAFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(18(23)24)14-11-15(20(2,3)4)17(16(12-14)21(5,6)7)26-19(25)27-22(8,9)10/h11-13H,1-10H3,(H,23,24).
What are the key properties of 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid has a molecular weight of 378.51 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid is sourced from PubChem (CID 175529897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).