[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate

C33H44O4 — CID 18629559

IUPAC[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Cc2cc(CC)cc(C(C)(C)C)c2OC(=O)C(=C)C)cc(CC)cc1C(C)(C)C
InChIInChI=1S/C33H44O4/c1-13-22-15-24(28(36-30(34)20(3)4)26(17-22)32(7,8)9)19-25-16-23(14-2)18-27(33(10,11)12)29(25)37-31(35)21(5)6/h15-18H,3,5,13-14,19H2,1-2,4,6-12H3
InChIKeyFVDFTZFOSSGEMI-UHFFFAOYSA-N
MW504.71 g/mol
LogP7.96
Rot. Bonds8

About [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate

[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate (PubChem CID 18629559) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate
PubChem CID18629559
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(Cc2cc(CC)cc(C(C)(C)C)c2OC(=O)C(=C)C)cc(CC)cc1C(C)(C)C
InChIInChI=1S/C33H44O4/c1-13-22-15-24(28(36-30(34)20(3)4)26(17-22)32(7,8)9)19-25-16-23(14-2)18-27(33(10,11)12)29(25)37-31(35)21(5)6/h15-18H,3,5,13-14,19H2,1-2,4,6-12H3
InChIKeyFVDFTZFOSSGEMI-UHFFFAOYSA-N
XLogP7.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] 2-methylprop-2-enoate
CID 139664089
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-ethylphenyl] prop-2-enoate
CID 141279704
[2-[[2-[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyloxy]-3-tert-butyl-5-ethylphenyl]methyl]-6-tert-butyl-4-ethylphenyl] 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 57156364
2-(4-bromobutoxy)-1-[[2-(4-bromobutoxy)-3-tert-butyl-5-ethylphenyl]methyl]-3-tert-butyl-5-ethylbenzene
CID 139649087
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
CID 21290800
tert-butyl (2-tert-butyl-4-ethyl-6-methylphenyl) carbonate
CID 118443288
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
CID 174565442
(3,5-diethyl-4-hydroxyphenyl) 2-methylprop-2-enoate
CID 155661971
3-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-1-ol
CID 117379902
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
1-(3-tert-butyl-5-ethyl-2-methoxyphenyl)-2-methylpropan-2-amine
CID 117413884

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate (CID 18629559) is [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(Cc2cc(CC)cc(C(C)(C)C)c2OC(=O)C(=C)C)cc(CC)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate?
The InChIKey is FVDFTZFOSSGEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c1-13-22-15-24(28(36-30(34)20(3)4)26(17-22)32(7,8)9)19-25-16-23(14-2)18-27(33(10,11)12)29(25)37-31(35)21(5)6/h15-18H,3,5,13-14,19H2,1-2,4,6-12H3.
What are the key properties of [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate?
[2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate has a molecular weight of 504.71 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[[3-tert-butyl-5-ethyl-2-(2-methylprop-2-enoyloxy)phenyl]methyl]-4-ethylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18629559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).