1-ethoxy-3,7-dimethylocta-1,6-diene

C12H22O — CID 149163078

IUPAC1-ethoxy-3,7-dimethylocta-1,6-diene
SMILESCCOC=CC(C)CCC=C(C)C
InChIInChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9-10,12H,5-6,8H2,1-4H3
InChIKeyMFLSOXGHDCGRFP-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.92
Rot. Bonds6

About 1-ethoxy-3,7-dimethylocta-1,6-diene

1-ethoxy-3,7-dimethylocta-1,6-diene (PubChem CID 149163078) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-ethoxy-3,7-dimethylocta-1,6-diene.

Molecular Properties

Compound Name1-ethoxy-3,7-dimethylocta-1,6-diene
PubChem CID149163078
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-ethoxy-3,7-dimethylocta-1,6-diene
SMILESCCOC=CC(C)CCC=C(C)C
InChIInChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9-10,12H,5-6,8H2,1-4H3
InChIKeyMFLSOXGHDCGRFP-UHFFFAOYSA-N
XLogP3.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3,7-dimethylocta-1,6-diene?
The IUPAC name of 1-ethoxy-3,7-dimethylocta-1,6-diene (CID 149163078) is 1-ethoxy-3,7-dimethylocta-1,6-diene.
What is the SMILES notation for 1-ethoxy-3,7-dimethylocta-1,6-diene?
The canonical SMILES for 1-ethoxy-3,7-dimethylocta-1,6-diene is CCOC=CC(C)CCC=C(C)C.
What is the InChIKey of 1-ethoxy-3,7-dimethylocta-1,6-diene?
The InChIKey is MFLSOXGHDCGRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9-10,12H,5-6,8H2,1-4H3.
What are the key properties of 1-ethoxy-3,7-dimethylocta-1,6-diene?
1-ethoxy-3,7-dimethylocta-1,6-diene has a molecular weight of 182.31 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3,7-dimethylocta-1,6-diene is sourced from PubChem (CID 149163078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).