2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde

C14H9FO4 — CID 139983648

IUPAC2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1Oc1ccc2cc1OCO2
InChIInChI=1S/C14H9FO4/c15-10-1-3-12(9(5-10)7-16)19-13-4-2-11-6-14(13)18-8-17-11/h1-7H,8H2
InChIKeyWLLCHYYCHGOQTC-UHFFFAOYSA-N
MW260.22 g/mol
LogP3.16
Rot. Bonds3

About 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde

2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde (PubChem CID 139983648) has the molecular formula C14H9FO4 and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde
PubChem CID139983648
Molecular FormulaC14H9FO4
Molecular Weight260.22 g/mol
Exact Mass260.05
IUPAC Name2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)ccc1Oc1ccc2cc1OCO2
InChIInChI=1S/C14H9FO4/c15-10-1-3-12(9(5-10)7-16)19-13-4-2-11-6-14(13)18-8-17-11/h1-7H,8H2
InChIKeyWLLCHYYCHGOQTC-UHFFFAOYSA-N
XLogP3.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde?
The IUPAC name of 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde (CID 139983648) is 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde.
What is the SMILES notation for 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde?
The canonical SMILES for 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde is O=Cc1cc(F)ccc1Oc1ccc2cc1OCO2.
What is the InChIKey of 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde?
The InChIKey is WLLCHYYCHGOQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO4/c15-10-1-3-12(9(5-10)7-16)19-13-4-2-11-6-14(13)18-8-17-11/h1-7H,8H2.
What are the key properties of 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde?
2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde has a molecular weight of 260.22 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxy)-5-fluorobenzaldehyde is sourced from PubChem (CID 139983648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).