3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane

C14H24O2 — CID 67789044

IUPAC3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane
SMILESC=CCCC/C=C/COCC1(CC)COC1
InChIInChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-15-11-14(4-2)12-16-13-14/h3,8-9H,1,4-7,10-13H2,2H3/b9-8+
InChIKeyVZQMGAFSHJIREW-CMDGGOBGSA-N
MW224.34 g/mol
LogP3.34
Rot. Bonds9

About 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane

3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane (PubChem CID 67789044) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane
PubChem CID67789044
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane
SMILESC=CCCC/C=C/COCC1(CC)COC1
InChIInChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-15-11-14(4-2)12-16-13-14/h3,8-9H,1,4-7,10-13H2,2H3/b9-8+
InChIKeyVZQMGAFSHJIREW-CMDGGOBGSA-N
XLogP3.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane?
The IUPAC name of 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane (CID 67789044) is 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane is C=CCCC/C=C/COCC1(CC)COC1.
What is the InChIKey of 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane?
The InChIKey is VZQMGAFSHJIREW-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-15-11-14(4-2)12-16-13-14/h3,8-9H,1,4-7,10-13H2,2H3/b9-8+.
What are the key properties of 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane?
3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane has a molecular weight of 224.34 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[(2E)-octa-2,7-dienoxy]methyl]oxetane is sourced from PubChem (CID 67789044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).