4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C20H26O3 — CID 58481512

IUPAC4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCOC3C)C2=O)c(C)c1
InChIInChI=1S/C20H26O3/c1-11-7-12(2)18(13(3)8-11)19-17(21)10-16(20(19)22)9-15-5-6-23-14(15)4/h7-8,14-16,19H,5-6,9-10H2,1-4H3
InChIKeyDESUNIYGVGQGSJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.67
Rot. Bonds3

About 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481512) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481512
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCOC3C)C2=O)c(C)c1
InChIInChI=1S/C20H26O3/c1-11-7-12(2)18(13(3)8-11)19-17(21)10-16(20(19)22)9-15-5-6-23-14(15)4/h7-8,14-16,19H,5-6,9-10H2,1-4H3
InChIKeyDESUNIYGVGQGSJ-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.67
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-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481434
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481443
2-(4-Fluoro-2,6-dimethylphenyl)-4-[tetrahydropyran-4-ylmethyl)cyclopentane-1,3-dione
CID 58481502
2-(4-Fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481503
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481584
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481586
2-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
CID 58481605
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 58481636
2-[4-[4-(1,1-Difluoroethyl)phenyl]-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
CID 91210080
(1R,2S,6R,7S)-1-(fluoromethyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123808660
4-[4-(3-Fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 152803135
(3aS,6aS)-4-phenyl-3,3-dipropyl-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 139265878

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481512) is 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCOC3C)C2=O)c(C)c1.
What is the InChIKey of 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is DESUNIYGVGQGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-11-7-12(2)18(13(3)8-11)19-17(21)10-16(20(19)22)9-15-5-6-23-14(15)4/h7-8,14-16,19H,5-6,9-10H2,1-4H3.
What are the key properties of 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 314.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyloxolan-3-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).