2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione

C21H30O4S — CID 90872151

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CC(C)S(C)(=O)=O)CC1=O
InChIInChI=1S/C21H30O4S/c1-6-16-8-13(3)9-17(7-2)20(16)21-18(22)11-15(12-19(21)23)10-14(4)26(5,24)25/h8-9,14-15,21H,6-7,10-12H2,1-5H3
InChIKeyNMLGZBBRDSAZLR-UHFFFAOYSA-N
MW378.53 g/mol
LogP3.57
Rot. Bonds6

About 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione

2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione (PubChem CID 90872151) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione
PubChem CID90872151
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC(CC(C)S(C)(=O)=O)CC1=O
InChIInChI=1S/C21H30O4S/c1-6-16-8-13(3)9-17(7-2)20(16)21-18(22)11-15(12-19(21)23)10-14(4)26(5,24)25/h8-9,14-15,21H,6-7,10-12H2,1-5H3
InChIKeyNMLGZBBRDSAZLR-UHFFFAOYSA-N
XLogP3.57
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione (CID 90872151) is 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC(CC(C)S(C)(=O)=O)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione?
The InChIKey is NMLGZBBRDSAZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4S/c1-6-16-8-13(3)9-17(7-2)20(16)21-18(22)11-15(12-19(21)23)10-14(4)26(5,24)25/h8-9,14-15,21H,6-7,10-12H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione?
2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione has a molecular weight of 378.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-(2-methylsulfonylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 90872151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).