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3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate

C14H16O5 — CID 123970791

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate
SMILESC=CC1CC(C=CCOC(C)=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C14H16O5/c1-3-9-7-10(5-4-6-18-8(2)15)12-11(9)13(16)19-14(12)17/h3-5,9-12H,1,6-7H2,2H3
InChIKeyLQYURLHNTLQNHL-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.24
Rot. Bonds4

About 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate

3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate (PubChem CID 123970791) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate.

Molecular Properties

Compound Name3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate
PubChem CID123970791
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate
SMILESC=CC1CC(C=CCOC(C)=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C14H16O5/c1-3-9-7-10(5-4-6-18-8(2)15)12-11(9)13(16)19-14(12)17/h3-5,9-12H,1,6-7H2,2H3
InChIKeyLQYURLHNTLQNHL-UHFFFAOYSA-N
XLogP1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate?
The IUPAC name of 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate (CID 123970791) is 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate.
What is the SMILES notation for 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate?
The canonical SMILES for 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate is C=CC1CC(C=CCOC(C)=O)C2C(=O)OC(=O)C12.
What is the InChIKey of 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate?
The InChIKey is LQYURLHNTLQNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-9-7-10(5-4-6-18-8(2)15)12-11(9)13(16)19-14(12)17/h3-5,9-12H,1,6-7H2,2H3.
What are the key properties of 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate?
3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate has a molecular weight of 264.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethenyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-4-yl)prop-2-enyl acetate is sourced from PubChem (CID 123970791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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