[3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C21H26O4 — CID 28248

IUPAC[3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OC2CC(=O)C(Cc3ccco3)=C2C)C1(C)C
InChIInChI=1S/C21H26O4/c1-12(2)9-16-19(21(16,4)5)20(23)25-18-11-17(22)15(13(18)3)10-14-7-6-8-24-14/h6-9,16,18-19H,10-11H2,1-5H3
InChIKeyBEYOLLQLGMGJDC-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.26
Rot. Bonds5

About [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

[3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 28248) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID28248
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OC2CC(=O)C(Cc3ccco3)=C2C)C1(C)C
InChIInChI=1S/C21H26O4/c1-12(2)9-16-19(21(16,4)5)20(23)25-18-11-17(22)15(13(18)3)10-14-7-6-8-24-14/h6-9,16,18-19H,10-11H2,1-5H3
InChIKeyBEYOLLQLGMGJDC-UHFFFAOYSA-N
XLogP4.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 28248) is [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)OC2CC(=O)C(Cc3ccco3)=C2C)C1(C)C.
What is the InChIKey of [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is BEYOLLQLGMGJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-12(2)9-16-19(21(16,4)5)20(23)25-18-11-17(22)15(13(18)3)10-14-7-6-8-24-14/h6-9,16,18-19H,10-11H2,1-5H3.
What are the key properties of [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
[3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-ylmethyl)-2-methyl-4-oxocyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 28248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).