methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate

C12H16O4 — CID 11401831

IUPACmethyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(C2CCCC2)O1
InChIInChI=1S/C12H16O4/c1-12(8-5-3-4-6-8)10(13)7-9(16-12)11(14)15-2/h7-8H,3-6H2,1-2H3
InChIKeyRDGIUTCDQQVCRJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds2

About methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate

methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate (PubChem CID 11401831) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate
PubChem CID11401831
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(C2CCCC2)O1
InChIInChI=1S/C12H16O4/c1-12(8-5-3-4-6-8)10(13)7-9(16-12)11(14)15-2/h7-8H,3-6H2,1-2H3
InChIKeyRDGIUTCDQQVCRJ-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate?
The IUPAC name of methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate (CID 11401831) is methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate?
The canonical SMILES for methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate is COC(=O)C1=CC(=O)C(C)(C2CCCC2)O1.
What is the InChIKey of methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate?
The InChIKey is RDGIUTCDQQVCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(8-5-3-4-6-8)10(13)7-9(16-12)11(14)15-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate?
methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate is sourced from PubChem (CID 11401831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).