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

C13H16O — CID 116659518

IUPAC1-(2,6-dimethylphenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C13H16O/c1-4-6-12(14)9-13-10(2)7-5-8-11(13)3/h4-5,7-8H,1,6,9H2,2-3H3
InChIKeyAMUXSAKHEIBJAM-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.99
Rot. Bonds4

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

1-(2,6-dimethylphenyl)pent-4-en-2-one (PubChem CID 116659518) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)pent-4-en-2-one
PubChem CID116659518
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-(2,6-dimethylphenyl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C13H16O/c1-4-6-12(14)9-13-10(2)7-5-8-11(13)3/h4-5,7-8H,1,6,9H2,2-3H3
InChIKeyAMUXSAKHEIBJAM-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.99
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-(4-tert-butyl-2,6-dimethylphenyl)pent-4-en-2-one
CID 61380160
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
N-(2,6-dimethylphenyl)but-3-enamide
CID 90820575
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966
1-(2,6-dimethylphenyl)-3-propan-2-yloxypropan-2-one
CID 105123546
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-(benzylideneamino)-3-(2,6-dimethylphenyl)propan-2-one
CID 157328238
1-cyclopentyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792473
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
CID 116659410
1-cyclohexyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792622
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)pent-4-en-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)pent-4-en-2-one (CID 116659518) is 1-(2,6-dimethylphenyl)pent-4-en-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)pent-4-en-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)pent-4-en-2-one is C=CCC(=O)Cc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)pent-4-en-2-one?
The InChIKey is AMUXSAKHEIBJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-4-6-12(14)9-13-10(2)7-5-8-11(13)3/h4-5,7-8H,1,6,9H2,2-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)pent-4-en-2-one?
1-(2,6-dimethylphenyl)pent-4-en-2-one has a molecular weight of 188.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)pent-4-en-2-one is sourced from PubChem (CID 116659518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).