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

C14H24O2 — CID 22336639

IUPAC5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OCC1CC2C=CC1C2
InChIInChI=1S/C14H24O2/c1-3-4-7-15-11(2)16-10-14-9-12-5-6-13(14)8-12/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyWCORSLPULDBGPV-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.38
Rot. Bonds7

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

5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 22336639) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID22336639
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OCC1CC2C=CC1C2
InChIInChI=1S/C14H24O2/c1-3-4-7-15-11(2)16-10-14-9-12-5-6-13(14)8-12/h5-6,11-14H,3-4,7-10H2,1-2H3
InChIKeyWCORSLPULDBGPV-UHFFFAOYSA-N
XLogP3.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.38
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)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 22336639) is 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene is CCCCOC(C)OCC1CC2C=CC1C2.
What is the InChIKey of 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is WCORSLPULDBGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-4-7-15-11(2)16-10-14-9-12-5-6-13(14)8-12/h5-6,11-14H,3-4,7-10H2,1-2H3.
What are the key properties of 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene?
5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 224.34 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22336639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).