1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one

C20H28O2 — CID 140995854

IUPAC1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one
SMILESCCCC#CC(=O)c1ccc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C20H28O2/c1-8-9-10-11-16(21)14-12-13-15(19(2,3)4)18(22)17(14)20(5,6)7/h12-13,22H,8-9H2,1-7H3
InChIKeyKUBSDVURERYACH-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.97
Rot. Bonds2

About 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one

1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one (PubChem CID 140995854) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one.

Molecular Properties

Compound Name1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one
PubChem CID140995854
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one
SMILESCCCC#CC(=O)c1ccc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C20H28O2/c1-8-9-10-11-16(21)14-12-13-15(19(2,3)4)18(22)17(14)20(5,6)7/h12-13,22H,8-9H2,1-7H3
InChIKeyKUBSDVURERYACH-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-3-hydroxybenzenecarbothioamide
CID 87957925
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
CID 22365721
2,6-ditert-butyl-3-[4-(2,4-ditert-butyl-3-hydroxyphenyl)butyl]phenol
CID 141434807
2,2-dimethyloct-4-yn-3-one
CID 14044073
2-hydroxy-2-methyloct-4-yn-3-one
CID 101429118
CID 100959876
CID 100959876
3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
CID 174750535
octyl 3,5-ditert-butyl-2,4-dihydroxybenzoate
CID 175327364
2,3-ditert-butyl-6-octylphenol
CID 101292747
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(dipropylamino)ethanone
CID 2187630
zinc bis(2,3-ditert-butyl-6-carboxyphenolate)
CID 87515016

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one?
The IUPAC name of 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one (CID 140995854) is 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one.
What is the SMILES notation for 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one?
The canonical SMILES for 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one is CCCC#CC(=O)c1ccc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one?
The InChIKey is KUBSDVURERYACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-8-9-10-11-16(21)14-12-13-15(19(2,3)4)18(22)17(14)20(5,6)7/h12-13,22H,8-9H2,1-7H3.
What are the key properties of 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one?
1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one has a molecular weight of 300.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one is sourced from PubChem (CID 140995854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).