(2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene

C12H20O — CID 5365842

IUPAC(2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene
SMILESC=COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+
InChIKeyYBKJFYRRNMFOPP-FMIVXFBMSA-N
MW180.29 g/mol
LogP3.84
Rot. Bonds6

About (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene

(2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene (PubChem CID 5365842) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene.

Molecular Properties

Compound Name(2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene
PubChem CID5365842
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene
SMILESC=COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+
InChIKeyYBKJFYRRNMFOPP-FMIVXFBMSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene?
The IUPAC name of (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene (CID 5365842) is (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene.
What is the SMILES notation for (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene?
The canonical SMILES for (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene is C=COC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene?
The InChIKey is YBKJFYRRNMFOPP-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+.
What are the key properties of (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene?
(2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene has a molecular weight of 180.29 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene is sourced from PubChem (CID 5365842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).