1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one

C17H24O — CID 61380160

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C17H24O/c1-7-8-15(18)11-16-12(2)9-14(10-13(16)3)17(4,5)6/h7,9-10H,1,8,11H2,2-6H3
InChIKeyFHLITWRGHWRWFY-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.29
Rot. Bonds4

About 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one

1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one (PubChem CID 61380160) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one
PubChem CID61380160
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C17H24O/c1-7-8-15(18)11-16-12(2)9-14(10-13(16)3)17(4,5)6/h7,9-10H,1,8,11H2,2-6H3
InChIKeyFHLITWRGHWRWFY-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one
CID 104803053
1-(4-tert-butyl-2,6-dimethylphenyl)-3-thiophen-2-ylpropan-2-one
CID 63411637
N,3-bis(4-tert-butyl-2,6-dimethylphenyl)-2-oxopropanamide
CID 158717021
2-(4-tert-butyl-2,6-dimethylphenyl)ethanimidate
CID 18794193
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
CID 105083092
1-(3-bromofuran-2-yl)-2-(4-tert-butyl-2,6-dimethylphenyl)ethanone
CID 63943797
(E)-5-(4-tert-butyl-2,6-dimethylphenyl)pent-2-enoic acid
CID 116865934
4-(4-tert-butyl-2,6-dimethylphenyl)butanehydrazide
CID 116843609
5-hydroxy-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 106677424
2-(4-tert-butyl-2,6-dimethylphenyl)-1-(1-methylpyrazol-3-yl)ethanone
CID 103130364
2-amino-N-[(4-tert-butyl-2,6-dimethylphenyl)methyl]propanamide
CID 115152378

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one (CID 61380160) is 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one is C=CCC(=O)Cc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one?
The InChIKey is FHLITWRGHWRWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-7-8-15(18)11-16-12(2)9-14(10-13(16)3)17(4,5)6/h7,9-10H,1,8,11H2,2-6H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one?
1-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one has a molecular weight of 244.38 g/mol, XLogP of 4.29, 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)pent-4-en-2-one is sourced from PubChem (CID 61380160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).