[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate

C27H36O3 — CID 118209116

IUPAC[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2cc(C)cc(C(C)(C)C)c2O)cc(C)c(CC)c1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-11-18-17(4)15-20(25(30-22(28)12-2)23(18)27(8,9)10)19-13-16(3)14-21(24(19)29)26(5,6)7/h12-15,29H,2,11H2,1,3-10H3
InChIKeyKRFPORCRYCQFJL-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.92
Rot. Bonds4

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

[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate (PubChem CID 118209116) 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-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
PubChem CID118209116
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2cc(C)cc(C(C)(C)C)c2O)cc(C)c(CC)c1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-11-18-17(4)15-20(25(30-22(28)12-2)23(18)27(8,9)10)19-13-16(3)14-21(24(19)29)26(5,6)7/h12-15,29H,2,11H2,1,3-10H3
InChIKeyKRFPORCRYCQFJL-UHFFFAOYSA-N
XLogP6.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.92
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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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate?
The IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate (CID 118209116) is [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate.
What is the SMILES notation for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate?
The canonical SMILES for [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate is C=CC(=O)Oc1c(-c2cc(C)cc(C(C)(C)C)c2O)cc(C)c(CC)c1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate?
The InChIKey is KRFPORCRYCQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-11-18-17(4)15-20(25(30-22(28)12-2)23(18)27(8,9)10)19-13-16(3)14-21(24(19)29)26(5,6)7/h12-15,29H,2,11H2,1,3-10H3.
What are the key properties of [2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate?
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 6.92, 4 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-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate is sourced from PubChem (CID 118209116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).