[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate

C27H36O3 — CID 139664089

IUPAC[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Cc2cc(C)cc(CCCC)c2O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-9-10-11-20-12-18(4)13-21(24(20)28)16-22-14-19(5)15-23(27(6,7)8)25(22)30-26(29)17(2)3/h12-15,28H,2,9-11,16H2,1,3-8H3
InChIKeyMQPVOXPKIHNTMZ-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.72
Rot. Bonds7

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

[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate (PubChem CID 139664089) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
PubChem CID139664089
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Cc2cc(C)cc(CCCC)c2O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H36O3/c1-9-10-11-20-12-18(4)13-21(24(20)28)16-22-14-19(5)15-23(27(6,7)8)25(22)30-26(29)17(2)3/h12-15,28H,2,9-11,16H2,1,3-8H3
InChIKeyMQPVOXPKIHNTMZ-UHFFFAOYSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.72
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-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate
CID 18629559
bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate;4-butyl-2-tert-butyl-5-methylphenol
CID 175213832
2-[(2-but-1-en-2-yloxy-3-tert-butyl-5-methylphenyl)methyl]-6-tert-butyl-4-methylphenol
CID 22974767
2-butyl-6-[(3-tert-butyl-5-methyl-2-prop-1-enylphenyl)methyl]-4-methylphenol
CID 141168167
2-tert-butyl-6-[(3,5-didodecyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 139625942
[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
CID 154399243
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-ethylphenyl] prop-2-enoate
CID 141279704
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
2-tert-butyl-6-[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)propyl]-4-methylphenol
CID 24841439
2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
CID 159476721
2-tert-butyl-6-[10-(3-tert-butyl-2-hydroxy-5-methylphenyl)decyl]-4-methylphenol
CID 21053639

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate (CID 139664089) is [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(Cc2cc(C)cc(CCCC)c2O)cc(C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate?
The InChIKey is MQPVOXPKIHNTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-9-10-11-20-12-18(4)13-21(24(20)28)16-22-14-19(5)15-23(27(6,7)8)25(22)30-26(29)17(2)3/h12-15,28H,2,9-11,16H2,1,3-8H3.
What are the key properties of [2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate?
[2-tert-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 6.72, 7 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-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139664089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).