1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one

C19H26O — CID 104803053

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one
SMILESCC#CCCC(=O)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C19H26O/c1-7-8-9-10-17(20)13-18-14(2)11-16(12-15(18)3)19(4,5)6/h11-12H,9-10,13H2,1-6H3
InChIKeyVUHNMIDVJMEHJB-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.52
Rot. Bonds4

About 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one

1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one (PubChem CID 104803053) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one
PubChem CID104803053
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one
SMILESCC#CCCC(=O)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C19H26O/c1-7-8-9-10-17(20)13-18-14(2)11-16(12-15(18)3)19(4,5)6/h11-12H,9-10,13H2,1-6H3
InChIKeyVUHNMIDVJMEHJB-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tonalide
CID 89440
2,4-Dimethylacetophenone
CID 6985
Ethanone, 1-(2,4,6-trimethylphenyl)-
CID 15461
7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralin
CID 6930
4'-tert-Butyl-2',6'-dimethylacetophenone
CID 74879
3,4-Dimethylacetophenone
CID 77193
Ethanone, 1-(2,5-dimethylphenyl)-
CID 75061
Vetikon
CID 81898
Ethanone, 1-(2-methyl-5-(1-methylethyl)phenyl)-
CID 70993
1-(2,4,5-Trimethylphenyl)ethan-1-one
CID 74878
1-(2,3,5,6-Tetramethyl-phenyl)-ethanone
CID 252692
3-Hexanone, 5-methyl-5-phenyl-
CID 78639

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one (CID 104803053) is 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one is CC#CCCC(=O)Cc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one?
The InChIKey is VUHNMIDVJMEHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O/c1-7-8-9-10-17(20)13-18-14(2)11-16(12-15(18)3)19(4,5)6/h11-12H,9-10,13H2,1-6H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one?
1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one has a molecular weight of 270.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one is sourced from PubChem (CID 104803053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).