1-(4-propan-2-ylphenyl)hexane-1,3-dione

C15H20O2 — CID 61393311

IUPAC1-(4-propan-2-ylphenyl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O2/c1-4-5-14(16)10-15(17)13-8-6-12(7-9-13)11(2)3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyIKVAJSFHWVZVGP-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-propan-2-ylphenyl)hexane-1,3-dione

1-(4-propan-2-ylphenyl)hexane-1,3-dione (PubChem CID 61393311) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)hexane-1,3-dione.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)hexane-1,3-dione
PubChem CID61393311
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-(4-propan-2-ylphenyl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H20O2/c1-4-5-14(16)10-15(17)13-8-6-12(7-9-13)11(2)3/h6-9,11H,4-5,10H2,1-3H3
InChIKeyIKVAJSFHWVZVGP-UHFFFAOYSA-N
XLogP3.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
1-(4-ethylphenyl)hexane-1,3-dione
CID 61393286
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
3-methoxy-2-methylbut-3-en-1-ol;1-(4-propan-2-ylphenyl)butan-1-one
CID 163264197
1-[4-(N-(4-pentanoylphenyl)-4-propan-2-ylanilino)phenyl]pentan-1-one
CID 118530705
2-(butylamino)-1-(4-propan-2-ylphenyl)ethanone
CID 82101344
4,4-dimethoxy-1-(4-propan-2-ylphenyl)butane-1,3-dione
CID 55114433
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
6-oxo-6-(4-propan-2-ylphenyl)hexanamide
CID 174637388

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)hexane-1,3-dione?
The IUPAC name of 1-(4-propan-2-ylphenyl)hexane-1,3-dione (CID 61393311) is 1-(4-propan-2-ylphenyl)hexane-1,3-dione.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)hexane-1,3-dione?
The canonical SMILES for 1-(4-propan-2-ylphenyl)hexane-1,3-dione is CCCC(=O)CC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)hexane-1,3-dione?
The InChIKey is IKVAJSFHWVZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-5-14(16)10-15(17)13-8-6-12(7-9-13)11(2)3/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-propan-2-ylphenyl)hexane-1,3-dione?
1-(4-propan-2-ylphenyl)hexane-1,3-dione has a molecular weight of 232.32 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)hexane-1,3-dione is sourced from PubChem (CID 61393311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).