[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate

C25H34O6 — CID 58280717

IUPAC[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(OC(=O)C=C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O6/c1-9-21(27)30-15-20(31-22(28)10-2)19(26)12-11-16-13-17(24(3,4)5)23(29)18(14-16)25(6,7)8/h9-10,13-14,20,29H,1-2,11-12,15H2,3-8H3
InChIKeyKFNJAOLEZJTMCY-UHFFFAOYSA-N
MW430.54 g/mol
LogP4.32
Rot. Bonds9

About [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate

[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate (PubChem CID 58280717) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate.

Molecular Properties

Compound Name[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate
PubChem CID58280717
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate
SMILESC=CC(=O)OCC(OC(=O)C=C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O6/c1-9-21(27)30-15-20(31-22(28)10-2)19(26)12-11-16-13-17(24(3,4)5)23(29)18(14-16)25(6,7)8/h9-10,13-14,20,29H,1-2,11-12,15H2,3-8H3
InChIKeyKFNJAOLEZJTMCY-UHFFFAOYSA-N
XLogP4.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 58798051
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl prop-2-enoate
CID 87674827
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate?
The IUPAC name of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate (CID 58280717) is [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate.
What is the SMILES notation for [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate?
The canonical SMILES for [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate is C=CC(=O)OCC(OC(=O)C=C)C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate?
The InChIKey is KFNJAOLEZJTMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-9-21(27)30-15-20(31-22(28)10-2)19(26)12-11-16-13-17(24(3,4)5)23(29)18(14-16)25(6,7)8/h9-10,13-14,20,29H,1-2,11-12,15H2,3-8H3.
What are the key properties of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate?
[5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-2-prop-2-enoyloxypentyl] prop-2-enoate is sourced from PubChem (CID 58280717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).