2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione

C18H21FO3 — CID 58481503

IUPAC2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(F)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O
InChIInChI=1S/C18H21FO3/c1-10-5-14(19)6-11(2)16(10)17-15(20)8-13(18(17)21)7-12-3-4-22-9-12/h5-6,12-13,17H,3-4,7-9H2,1-2H3
InChIKeyUVKBIFXPXFAMFO-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.11
Rot. Bonds3

About 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione

2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione (PubChem CID 58481503) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
PubChem CID58481503
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(F)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O
InChIInChI=1S/C18H21FO3/c1-10-5-14(19)6-11(2)16(10)17-15(20)8-13(18(17)21)7-12-3-4-22-9-12/h5-6,12-13,17H,3-4,7-9H2,1-2H3
InChIKeyUVKBIFXPXFAMFO-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.11
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 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione (CID 58481503) is 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione is Cc1cc(F)cc(C)c1C1C(=O)CC(CC2CCOC2)C1=O.
What is the InChIKey of 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is UVKBIFXPXFAMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-10-5-14(19)6-11(2)16(10)17-15(20)8-13(18(17)21)7-12-3-4-22-9-12/h5-6,12-13,17H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione?
2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 304.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxolan-3-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).