5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C19H24O3 — CID 67177746

IUPAC5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(C3CCOC3)CC2=O)c(C)c1
InChIInChI=1S/C19H24O3/c1-11-6-12(2)18(13(3)7-11)19-16(20)8-15(9-17(19)21)14-4-5-22-10-14/h6-7,14-15,19H,4-5,8-10H2,1-3H3
InChIKeyMSIIGIPIRADESI-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.28
Rot. Bonds2

About 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 67177746) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID67177746
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(C3CCOC3)CC2=O)c(C)c1
InChIInChI=1S/C19H24O3/c1-11-6-12(2)18(13(3)7-11)19-16(20)8-15(9-17(19)21)14-4-5-22-10-14/h6-7,14-15,19H,4-5,8-10H2,1-3H3
InChIKeyMSIIGIPIRADESI-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 67177746) is 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(C3CCOC3)CC2=O)c(C)c1.
What is the InChIKey of 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is MSIIGIPIRADESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-11-6-12(2)18(13(3)7-11)19-16(20)8-15(9-17(19)21)14-4-5-22-10-14/h6-7,14-15,19H,4-5,8-10H2,1-3H3.
What are the key properties of 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 300.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 67177746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).