3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene

C13H16O3 — CID 174932626

IUPAC3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene
SMILESC=CC=CC.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C5H8/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-5-4-2/h1,3,5-6H,2,4H2;3-5H,1H2,2H3
InChIKeyCLASVUSOMGUXIX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.40
Rot. Bonds1

About 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene

3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene (PubChem CID 174932626) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene.

Molecular Properties

Compound Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene
PubChem CID174932626
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene
SMILESC=CC=CC.O=C1OC(=O)C2CCC=CC12
InChIInChI=1S/C8H8O3.C5H8/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-5-4-2/h1,3,5-6H,2,4H2;3-5H,1H2,2H3
InChIKeyCLASVUSOMGUXIX-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene?
The IUPAC name of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene (CID 174932626) is 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene.
What is the SMILES notation for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene?
The canonical SMILES for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene is C=CC=CC.O=C1OC(=O)C2CCC=CC12.
What is the InChIKey of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene?
The InChIKey is CLASVUSOMGUXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C5H8/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-5-4-2/h1,3,5-6H,2,4H2;3-5H,1H2,2H3.
What are the key properties of 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene?
3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene has a molecular weight of 220.27 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;penta-1,3-diene is sourced from PubChem (CID 174932626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).