6-(4-tert-butylphenyl)hexane-2,4-dione

C16H22O2 — CID 91111735

IUPAC6-(4-tert-butylphenyl)hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-12(17)11-15(18)10-7-13-5-8-14(9-6-13)16(2,3)4/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyQFUBEFYHJWSFMY-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.46
Rot. Bonds5

About 6-(4-tert-butylphenyl)hexane-2,4-dione

6-(4-tert-butylphenyl)hexane-2,4-dione (PubChem CID 91111735) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)hexane-2,4-dione.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)hexane-2,4-dione
PubChem CID91111735
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name6-(4-tert-butylphenyl)hexane-2,4-dione
SMILESCC(=O)CC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-12(17)11-15(18)10-7-13-5-8-14(9-6-13)16(2,3)4/h5-6,8-9H,7,10-11H2,1-4H3
InChIKeyQFUBEFYHJWSFMY-UHFFFAOYSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.46
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-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
N-[4-(3,5-dioxohexyl)phenyl]-7,7-dimethyl-5-oxooctanamide
CID 58078857
4-(4-tert-butylphenyl)butanamide
CID 20619639
N-(1-amino-2-methylpropan-2-yl)-3-(4-tert-butylphenyl)propanamide
CID 119522264
3-(4-tert-butylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500998
6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione
CID 58252619
3-(4-tert-butylphenyl)propanoyl isocyanate
CID 82082080
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
3-(4-tert-butylphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301786
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
3-(4-tert-butylphenyl)propanethioamide
CID 82080145

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)hexane-2,4-dione?
The IUPAC name of 6-(4-tert-butylphenyl)hexane-2,4-dione (CID 91111735) is 6-(4-tert-butylphenyl)hexane-2,4-dione.
What is the SMILES notation for 6-(4-tert-butylphenyl)hexane-2,4-dione?
The canonical SMILES for 6-(4-tert-butylphenyl)hexane-2,4-dione is CC(=O)CC(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)hexane-2,4-dione?
The InChIKey is QFUBEFYHJWSFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(17)11-15(18)10-7-13-5-8-14(9-6-13)16(2,3)4/h5-6,8-9H,7,10-11H2,1-4H3.
What are the key properties of 6-(4-tert-butylphenyl)hexane-2,4-dione?
6-(4-tert-butylphenyl)hexane-2,4-dione has a molecular weight of 246.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)hexane-2,4-dione is sourced from PubChem (CID 91111735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).