(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione

C14H14O4 — CID 12031229

IUPAC(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione
SMILESO=C1OC/C=C/CCCOC(=O)c2ccccc21
InChIInChI=1S/C14H14O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h1,3-5,7-8H,2,6,9-10H2/b5-1+
InChIKeyOZILEPQXBPVWCF-ORCRQEGFSA-N
MW246.26 g/mol
LogP2.35
Rot. Bonds

About (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione

(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione (PubChem CID 12031229) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione.

Molecular Properties

Compound Name(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione
PubChem CID12031229
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione
SMILESO=C1OC/C=C/CCCOC(=O)c2ccccc21
InChIInChI=1S/C14H14O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h1,3-5,7-8H,2,6,9-10H2/b5-1+
InChIKeyOZILEPQXBPVWCF-ORCRQEGFSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.35
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 (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione?
The IUPAC name of (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione (CID 12031229) is (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione.
What is the SMILES notation for (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione?
The canonical SMILES for (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione is O=C1OC/C=C/CCCOC(=O)c2ccccc21.
What is the InChIKey of (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione?
The InChIKey is OZILEPQXBPVWCF-ORCRQEGFSA-N. The full InChI is InChI=1S/C14H14O4/c15-13-11-7-3-4-8-12(11)14(16)18-10-6-2-1-5-9-17-13/h1,3-5,7-8H,2,6,9-10H2/b5-1+.
What are the key properties of (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione?
(5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione has a molecular weight of 246.26 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,10-dioxabicyclo[10.4.0]hexadeca-1(16),5,12,14-tetraene-2,11-dione is sourced from PubChem (CID 12031229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).