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

C18H20O4 — CID 11722329

IUPAC2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC1C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyCTSXBYQFSBUGKB-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.19
Rot. Bonds4

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

2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione (PubChem CID 11722329) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
PubChem CID11722329
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC1C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
InChIKeyCTSXBYQFSBUGKB-UHFFFAOYSA-N
XLogP2.19
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.19
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-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione (CID 11722329) is 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione is CC1C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
The InChIKey is CTSXBYQFSBUGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione?
2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione has a molecular weight of 300.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 11722329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).