4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

C14H16O5 — CID 91589335

IUPAC4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCCC(=O)C1=C2C(=O)OC(=O)C2C(C(=O)CC)CC1
InChIInChI=1S/C14H16O5/c1-3-9(15)7-5-6-8(10(16)4-2)12-11(7)13(17)19-14(12)18/h7,11H,3-6H2,1-2H3
InChIKeyBUSHODHDPBLHHA-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.35
Rot. Bonds4

About 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 91589335) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
PubChem CID91589335
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCCC(=O)C1=C2C(=O)OC(=O)C2C(C(=O)CC)CC1
InChIInChI=1S/C14H16O5/c1-3-9(15)7-5-6-8(10(16)4-2)12-11(7)13(17)19-14(12)18/h7,11H,3-6H2,1-2H3
InChIKeyBUSHODHDPBLHHA-UHFFFAOYSA-N
XLogP1.35
TPSA77.51 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 ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (CID 91589335) is 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is CCC(=O)C1=C2C(=O)OC(=O)C2C(C(=O)CC)CC1.
What is the InChIKey of 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is BUSHODHDPBLHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-3-9(15)7-5-6-8(10(16)4-2)12-11(7)13(17)19-14(12)18/h7,11H,3-6H2,1-2H3.
What are the key properties of 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 264.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(propanoyl)-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 91589335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).