[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate

C34H50O3 — CID 21290800

IUPAC[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H50O3/c1-20(2)30(36)37-29-25(17-23(32(7,8)9)19-27(29)34(13,14)15)21(3)24-16-22(31(4,5)6)18-26(28(24)35)33(10,11)12/h16-19,21,35H,1H2,2-15H3
InChIKeyMBQVCCDSYKOCMI-UHFFFAOYSA-N
MW506.77 g/mol
LogP9.22
Rot. Bonds4

About [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate

[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate (PubChem CID 21290800) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
PubChem CID21290800
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H50O3/c1-20(2)30(36)37-29-25(17-23(32(7,8)9)19-27(29)34(13,14)15)21(3)24-16-22(31(4,5)6)18-26(28(24)35)33(10,11)12/h16-19,21,35H,1H2,2-15H3
InChIKeyMBQVCCDSYKOCMI-UHFFFAOYSA-N
XLogP9.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate
CID 58003300
[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 2-methylprop-2-enoate
CID 20778466
[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
CID 142655058
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
CID 91130391
2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;tetrakis(2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoic acid);methane
CID 160550181
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
CID 58798048
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]ethyl]phenol
CID 139721792
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate
CID 18629559
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
(2,4-ditert-butyl-6-propan-2-ylphenoxy)-fluoro-prop-1-en-2-yloxyphosphane
CID 166718025
2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
CID 159476721

Frequently Asked Questions

What is the IUPAC name of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate (CID 21290800) is [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is MBQVCCDSYKOCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O3/c1-20(2)30(36)37-29-25(17-23(32(7,8)9)19-27(29)34(13,14)15)21(3)24-16-22(31(4,5)6)18-26(28(24)35)33(10,11)12/h16-19,21,35H,1H2,2-15H3.
What are the key properties of [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate?
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 506.77 g/mol, XLogP of 9.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 21290800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).