[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate

C27H36O3 — CID 154399243

IUPAC[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)CC)c2O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-10-23(28)30-25-20(13-18(4)15-22(25)26(5,6)7)16-19-12-17(3)14-21(24(19)29)27(8,9)11-2/h10,12-15,29H,1,11,16H2,2-9H3
InChIKeyACOBANDVHPXZAK-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.68
Rot. Bonds6

About [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate

[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate (PubChem CID 154399243) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
PubChem CID154399243
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)CC)c2O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-10-23(28)30-25-20(13-18(4)15-22(25)26(5,6)7)16-19-12-17(3)14-21(24(19)29)27(8,9)11-2/h10,12-15,29H,1,11,16H2,2-9H3
InChIKeyACOBANDVHPXZAK-UHFFFAOYSA-N
XLogP6.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.68
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-[(2-but-1-en-2-yloxy-3-tert-butyl-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenol
CID 22974767
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
CID 159121070
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid
CID 90879481
[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
CID 139664089
2-[[2-[[4,6-bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenoxy]-1,3,5-triazin-2-yl]oxy]-3-tert-butyl-5-methylphenyl]methyl]-6-tert-butyl-4-methylphenol
CID 20556676
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-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;carbanide;titanium(2+)
CID 15770367
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
CID 118209116
2-tert-butyl-6-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-4-methylphenol;prop-2-enoic acid
CID 175171517
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;ethane-1,2-diol
CID 88830075

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate?
The IUPAC name of [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate (CID 154399243) is [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate.
What is the SMILES notation for [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate?
The canonical SMILES for [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate is C=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)CC)c2O)cc(C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate?
The InChIKey is ACOBANDVHPXZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-10-23(28)30-25-20(13-18(4)15-22(25)26(5,6)7)16-19-12-17(3)14-21(24(19)29)27(8,9)11-2/h10,12-15,29H,1,11,16H2,2-9H3.
What are the key properties of [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate?
[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate is sourced from PubChem (CID 154399243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).