4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C20H22O3 — CID 66683885

IUPAC4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccc(C)o3)C2=O)c(C)c1
InChIInChI=1S/C20H22O3/c1-11-7-12(2)18(13(3)8-11)19-17(21)10-15(20(19)22)9-16-6-5-14(4)23-16/h5-8,15,19H,9-10H2,1-4H3
InChIKeyFUWGNFMTUMTHNU-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.00
Rot. Bonds3

About 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66683885) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66683885
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccc(C)o3)C2=O)c(C)c1
InChIInChI=1S/C20H22O3/c1-11-7-12(2)18(13(3)8-11)19-17(21)10-15(20(19)22)9-16-6-5-14(4)23-16/h5-8,15,19H,9-10H2,1-4H3
InChIKeyFUWGNFMTUMTHNU-UHFFFAOYSA-N
XLogP4.00
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.00
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 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66683885) is 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3ccc(C)o3)C2=O)c(C)c1.
What is the InChIKey of 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is FUWGNFMTUMTHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-11-7-12(2)18(13(3)8-11)19-17(21)10-15(20(19)22)9-16-6-5-14(4)23-16/h5-8,15,19H,9-10H2,1-4H3.
What are the key properties of 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 310.39 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).