5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene

C19H34O4 — CID 22336749

IUPAC5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCOC(C)OCC1C2C=CC(C2)C1COC(C)OCCC
InChIInChI=1S/C19H34O4/c1-5-9-20-14(3)22-12-18-16-7-8-17(11-16)19(18)13-23-15(4)21-10-6-2/h7-8,14-19H,5-6,9-13H2,1-4H3
InChIKeyWJGYKOZROJGMPT-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.00
Rot. Bonds12

About 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene

5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 22336749) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID22336749
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCOC(C)OCC1C2C=CC(C2)C1COC(C)OCCC
InChIInChI=1S/C19H34O4/c1-5-9-20-14(3)22-12-18-16-7-8-17(11-16)19(18)13-23-15(4)21-10-6-2/h7-8,14-19H,5-6,9-13H2,1-4H3
InChIKeyWJGYKOZROJGMPT-UHFFFAOYSA-N
XLogP4.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 22336749) is 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene is CCCOC(C)OCC1C2C=CC(C2)C1COC(C)OCCC.
What is the InChIKey of 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is WJGYKOZROJGMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-9-20-14(3)22-12-18-16-7-8-17(11-16)19(18)13-23-15(4)21-10-6-2/h7-8,14-19H,5-6,9-13H2,1-4H3.
What are the key properties of 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 326.48 g/mol, XLogP of 4.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(1-propoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22336749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).