5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione

C15H12O4 — CID 135193034

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione
SMILESC=C/C(=C\C=C/C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C15H12O4/c1-3-5-6-10(4-2)18-11-7-8-12-13(9-11)15(17)19-14(12)16/h3-9H,2H2,1H3/b5-3-,10-6+
InChIKeyZOLOMFBDMMGIPN-UTMABKKZSA-N
MW256.26 g/mol
LogP3.02
Rot. Bonds4

About 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione

5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione (PubChem CID 135193034) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione
PubChem CID135193034
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione
SMILESC=C/C(=C\C=C/C)Oc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C15H12O4/c1-3-5-6-10(4-2)18-11-7-8-12-13(9-11)15(17)19-14(12)16/h3-9H,2H2,1H3/b5-3-,10-6+
InChIKeyZOLOMFBDMMGIPN-UTMABKKZSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione (CID 135193034) is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione is C=C/C(=C\C=C/C)Oc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione?
The InChIKey is ZOLOMFBDMMGIPN-UTMABKKZSA-N. The full InChI is InChI=1S/C15H12O4/c1-3-5-6-10(4-2)18-11-7-8-12-13(9-11)15(17)19-14(12)16/h3-9H,2H2,1H3/b5-3-,10-6+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione?
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione has a molecular weight of 256.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-2-benzofuran-1,3-dione is sourced from PubChem (CID 135193034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).