2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione

C19H22O4 — CID 70584010

IUPAC2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3
InChIKeyHDCYLHJYUHYIQL-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.58
Rot. Bonds4

About 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione (PubChem CID 70584010) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
PubChem CID70584010
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3
InChIKeyHDCYLHJYUHYIQL-UHFFFAOYSA-N
XLogP2.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.58
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 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione (CID 70584010) is 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione is CC1(C)C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
The InChIKey is HDCYLHJYUHYIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione has a molecular weight of 314.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 70584010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).