[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C36H50O6 — CID 18179045

IUPAC[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)Oc1c(C(C)(C)C)cc(C(C)(C)C)c(OC(=O)C(C)(C)C)c1/C=C/C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C36H50O6/c1-22(2)40-29-25(19-20-28(37)23-15-17-24(18-16-23)41-31(38)35(9,10)11)30(42-32(39)36(12,13)14)27(34(6,7)8)21-26(29)33(3,4)5/h15-22H,1-14H3/b20-19+
InChIKeyFEEMNRIIBWHQMB-FMQUCBEESA-N
MW578.79 g/mol
LogP8.87
Rot. Bonds7

About [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18179045) has the molecular formula C36H50O6 and a molecular weight of 578.79 g/mol. Its IUPAC name is [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID18179045
Molecular FormulaC36H50O6
Molecular Weight578.79 g/mol
Exact Mass578.36
IUPAC Name[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)Oc1c(C(C)(C)C)cc(C(C)(C)C)c(OC(=O)C(C)(C)C)c1/C=C/C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C36H50O6/c1-22(2)40-29-25(19-20-28(37)23-15-17-24(18-16-23)41-31(38)35(9,10)11)30(42-32(39)36(12,13)14)27(34(6,7)8)21-26(29)33(3,4)5/h15-22H,1-14H3/b20-19+
InChIKeyFEEMNRIIBWHQMB-FMQUCBEESA-N
XLogP8.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245480
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173244553
[4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178196
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178222
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxy)-6-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179080
[4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 54385119
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179046
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-propan-2-yloxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18179026
(E)-3-[5-tert-butyl-2,4-di(propan-2-yloxy)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178322
[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 6141383
[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
CID 18178750
[4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245326

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18179045) is [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CC(C)Oc1c(C(C)(C)C)cc(C(C)(C)C)c(OC(=O)C(C)(C)C)c1/C=C/C(=O)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is FEEMNRIIBWHQMB-FMQUCBEESA-N. The full InChI is InChI=1S/C36H50O6/c1-22(2)40-29-25(19-20-28(37)23-15-17-24(18-16-23)41-31(38)35(9,10)11)30(42-32(39)36(12,13)14)27(34(6,7)8)21-26(29)33(3,4)5/h15-22H,1-14H3/b20-19+.
What are the key properties of [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 578.79 g/mol, XLogP of 8.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18179045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).