8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde

C13H15F3O3 — CID 71670473

IUPAC8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde
SMILESO=CC1=C(C2(C(F)(F)F)OCCO2)C2CCCCC12
InChIInChI=1S/C13H15F3O3/c14-13(15,16)12(18-5-6-19-12)11-9-4-2-1-3-8(9)10(11)7-17/h7-9H,1-6H2
InChIKeyXJJARFWMRVKPJF-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.61
Rot. Bonds2

About 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde

8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde (PubChem CID 71670473) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde.

Molecular Properties

Compound Name8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde
PubChem CID71670473
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde
SMILESO=CC1=C(C2(C(F)(F)F)OCCO2)C2CCCCC12
InChIInChI=1S/C13H15F3O3/c14-13(15,16)12(18-5-6-19-12)11-9-4-2-1-3-8(9)10(11)7-17/h7-9H,1-6H2
InChIKeyXJJARFWMRVKPJF-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde?
The IUPAC name of 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde (CID 71670473) is 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde.
What is the SMILES notation for 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde?
The canonical SMILES for 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde is O=CC1=C(C2(C(F)(F)F)OCCO2)C2CCCCC12.
What is the InChIKey of 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde?
The InChIKey is XJJARFWMRVKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c14-13(15,16)12(18-5-6-19-12)11-9-4-2-1-3-8(9)10(11)7-17/h7-9H,1-6H2.
What are the key properties of 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde?
8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde has a molecular weight of 276.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[4.2.0]oct-7-ene-7-carbaldehyde is sourced from PubChem (CID 71670473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).