[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate

C27H36O3 — CID 155608020

IUPAC[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(O)c2cc(CC)cc(C(C)(C)C)c2)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-10-18-14-19(16-20(15-18)26(4,5)6)24(29)21-12-17(3)13-22(27(7,8)9)25(21)30-23(28)11-2/h11-16,24,29H,2,10H2,1,3-9H3
InChIKeySBLYKQONSCJDRT-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.33
Rot. Bonds5

About [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate

[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate (PubChem CID 155608020) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate
PubChem CID155608020
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(O)c2cc(CC)cc(C(C)(C)C)c2)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-10-18-14-19(16-20(15-18)26(4,5)6)24(29)21-12-17(3)13-22(27(7,8)9)25(21)30-23(28)11-2/h11-16,24,29H,2,10H2,1,3-9H3
InChIKeySBLYKQONSCJDRT-UHFFFAOYSA-N
XLogP6.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.33
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-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-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate
CID 58003300
[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
CID 154399243
[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
CID 142655058
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
CID 118209116
[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate
CID 141100769
(3,5-ditert-butylphenyl) prop-2-enoate
CID 46835728
(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
CID 67943066
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
[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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate?
The IUPAC name of [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate (CID 155608020) is [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate.
What is the SMILES notation for [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate?
The canonical SMILES for [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate is C=CC(=O)Oc1c(C(O)c2cc(CC)cc(C(C)(C)C)c2)cc(C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate?
The InChIKey is SBLYKQONSCJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-10-18-14-19(16-20(15-18)26(4,5)6)24(29)21-12-17(3)13-22(27(7,8)9)25(21)30-23(28)11-2/h11-16,24,29H,2,10H2,1,3-9H3.
What are the key properties of [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate?
[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate is sourced from PubChem (CID 155608020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).