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

C35H52O3 — CID 142655058

IUPAC[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(CC(C)(C)C)cc(CC(C)(C)C)cc1C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H52O3/c1-15-29(36)38-31-24(21-33(6,7)8)16-23(20-32(3,4)5)17-27(31)22(2)26-18-25(34(9,10)11)19-28(30(26)37)35(12,13)14/h15-19,22,37H,1,20-21H2,2-14H3
InChIKeyCHIYVIYPJQEEJM-UHFFFAOYSA-N
MW520.80 g/mol
LogP9.41
Rot. Bonds6

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

[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate (PubChem CID 142655058) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
PubChem CID142655058
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(CC(C)(C)C)cc(CC(C)(C)C)cc1C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H52O3/c1-15-29(36)38-31-24(21-33(6,7)8)16-23(20-32(3,4)5)17-27(31)22(2)26-18-25(34(9,10)11)19-28(30(26)37)35(12,13)14/h15-19,22,37H,1,20-21H2,2-14H3
InChIKeyCHIYVIYPJQEEJM-UHFFFAOYSA-N
XLogP9.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.41
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
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
CID 21290800
[2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate
CID 89252908
[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate
CID 90349212
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-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-ethylphenyl] prop-2-enoate
CID 141279704
[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate
CID 155608020
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-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
CID 91130391
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate
CID 54023618
2-[2-tert-butyl-6-[1-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)ethyl]-4-ethylphenyl]prop-2-enoic acid
CID 91477113

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate?
The IUPAC name of [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate (CID 142655058) is [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate?
The canonical SMILES for [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate is C=CC(=O)Oc1c(CC(C)(C)C)cc(CC(C)(C)C)cc1C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate?
The InChIKey is CHIYVIYPJQEEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O3/c1-15-29(36)38-31-24(21-33(6,7)8)16-23(20-32(3,4)5)17-27(31)22(2)26-18-25(34(9,10)11)19-28(30(26)37)35(12,13)14/h15-19,22,37H,1,20-21H2,2-14H3.
What are the key properties of [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate?
[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate has a molecular weight of 520.80 g/mol, XLogP of 9.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate is sourced from PubChem (CID 142655058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).