1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one

C20H30O2 — CID 54568273

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one
SMILESCC=CC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H30O2/c1-8-9-15(21)11-10-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h8-9,12-13,22H,10-11H2,1-7H3
InChIKeyZVKBAHANSKWVSY-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.07
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one

1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one (PubChem CID 54568273) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one
PubChem CID54568273
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one
SMILESCC=CC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H30O2/c1-8-9-15(21)11-10-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h8-9,12-13,22H,10-11H2,1-7H3
InChIKeyZVKBAHANSKWVSY-UHFFFAOYSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
[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
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one (CID 54568273) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one is CC=CC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one?
The InChIKey is ZVKBAHANSKWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-8-9-15(21)11-10-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h8-9,12-13,22H,10-11H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one?
1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one has a molecular weight of 302.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one is sourced from PubChem (CID 54568273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).