5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene

C12H19FO — CID 168881216

IUPAC5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene
SMILESCCOCC12CCC=C(CC(F)C1)C2
InChIInChI=1S/C12H19FO/c1-2-14-9-12-5-3-4-10(7-12)6-11(13)8-12/h4,11H,2-3,5-9H2,1H3
InChIKeyUHCMJVXJQCWUIB-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.25
Rot. Bonds3

About 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene

5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene (PubChem CID 168881216) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene.

Molecular Properties

Compound Name5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene
PubChem CID168881216
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene
SMILESCCOCC12CCC=C(CC(F)C1)C2
InChIInChI=1S/C12H19FO/c1-2-14-9-12-5-3-4-10(7-12)6-11(13)8-12/h4,11H,2-3,5-9H2,1H3
InChIKeyUHCMJVXJQCWUIB-UHFFFAOYSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene?
The IUPAC name of 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene (CID 168881216) is 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene.
What is the SMILES notation for 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene?
The canonical SMILES for 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene is CCOCC12CCC=C(CC(F)C1)C2.
What is the InChIKey of 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene?
The InChIKey is UHCMJVXJQCWUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-2-14-9-12-5-3-4-10(7-12)6-11(13)8-12/h4,11H,2-3,5-9H2,1H3.
What are the key properties of 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene?
5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene has a molecular weight of 198.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-7-fluorobicyclo[3.3.1]non-1-ene is sourced from PubChem (CID 168881216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).