5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C21H28O3 — CID 91158954

IUPAC5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCOCC3)CC2=O)c(C)c1
InChIInChI=1S/C21H28O3/c1-13-8-14(2)20(15(3)9-13)21-18(22)11-17(12-19(21)23)10-16-4-6-24-7-5-16/h8-9,16-17,21H,4-7,10-12H2,1-3H3
InChIKeyZZDKOURLLVLROC-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.06
Rot. Bonds3

About 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 91158954) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID91158954
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCOCC3)CC2=O)c(C)c1
InChIInChI=1S/C21H28O3/c1-13-8-14(2)20(15(3)9-13)21-18(22)11-17(12-19(21)23)10-16-4-6-24-7-5-16/h8-9,16-17,21H,4-7,10-12H2,1-3H3
InChIKeyZZDKOURLLVLROC-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.06
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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Related Compounds

2-[2,6-dimethyl-4-(4-methylphenyl)phenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
CID 91152691
2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
CID 91518992
5-(oxolan-3-yl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 67177746
4-[[3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]oxane
CID 141329840
5-(2-methylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 90253234
2-[5-(4-fluorophenyl)-2-methylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
CID 91592604
2-[4-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 91210080
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481494
4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481515
4-(2,4,6-trimethylphenyl)azetidin-2-one
CID 64664712
4,4-dimethyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 54076048
4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 121322571

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 91158954) is 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCOCC3)CC2=O)c(C)c1.
What is the InChIKey of 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is ZZDKOURLLVLROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-13-8-14(2)20(15(3)9-13)21-18(22)11-17(12-19(21)23)10-16-4-6-24-7-5-16/h8-9,16-17,21H,4-7,10-12H2,1-3H3.
What are the key properties of 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 328.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91158954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).