5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene

C15H26O2 — CID 22336651

IUPAC5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OCC1(C)CC2C=CC1C2
InChIInChI=1S/C15H26O2/c1-4-5-8-16-12(2)17-11-15(3)10-13-6-7-14(15)9-13/h6-7,12-14H,4-5,8-11H2,1-3H3
InChIKeyXQLOFLIELXGNIO-UHFFFAOYSA-N
MW238.37 g/mol
LogP3.77
Rot. Bonds7

About 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene

5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene (PubChem CID 22336651) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene
PubChem CID22336651
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OCC1(C)CC2C=CC1C2
InChIInChI=1S/C15H26O2/c1-4-5-8-16-12(2)17-11-15(3)10-13-6-7-14(15)9-13/h6-7,12-14H,4-5,8-11H2,1-3H3
InChIKeyXQLOFLIELXGNIO-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene (CID 22336651) is 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene is CCCCOC(C)OCC1(C)CC2C=CC1C2.
What is the InChIKey of 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene?
The InChIKey is XQLOFLIELXGNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-5-8-16-12(2)17-11-15(3)10-13-6-7-14(15)9-13/h6-7,12-14H,4-5,8-11H2,1-3H3.
What are the key properties of 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene?
5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene has a molecular weight of 238.37 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butoxyethoxymethyl)-5-methylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22336651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).