(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate

C12H16O4 — CID 59711398

IUPAC(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C12H16O4/c1-3-7(2)11(13)16-10-8-5-4-6-9(8)15-12(10)14/h4,6-10H,3,5H2,1-2H3
InChIKeyYSXZHXSKWKXBRH-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds3

About (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate

(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate (PubChem CID 59711398) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate
PubChem CID59711398
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2C=CCC21
InChIInChI=1S/C12H16O4/c1-3-7(2)11(13)16-10-8-5-4-6-9(8)15-12(10)14/h4,6-10H,3,5H2,1-2H3
InChIKeyYSXZHXSKWKXBRH-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
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 (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate?
The IUPAC name of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate (CID 59711398) is (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate.
What is the SMILES notation for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate?
The canonical SMILES for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1C(=O)OC2C=CCC21.
What is the InChIKey of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate?
The InChIKey is YSXZHXSKWKXBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-7(2)11(13)16-10-8-5-4-6-9(8)15-12(10)14/h4,6-10H,3,5H2,1-2H3.
What are the key properties of (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate?
(2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 59711398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).