1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one

C13H22O2 — CID 87857724

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one
SMILESCC(=O)COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-11(2)6-5-7-12(3)8-9-15-10-13(4)14/h6,8H,5,7,9-10H2,1-4H3/b12-8+
InChIKeyABPXOMSYYSNTCJ-XYOKQWHBSA-N
MW210.32 g/mol
LogP3.28
Rot. Bonds7

About 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one

1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one (PubChem CID 87857724) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one
PubChem CID87857724
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one
SMILESCC(=O)COC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O2/c1-11(2)6-5-7-12(3)8-9-15-10-13(4)14/h6,8H,5,7,9-10H2,1-4H3/b12-8+
InChIKeyABPXOMSYYSNTCJ-XYOKQWHBSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.28
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 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one (CID 87857724) is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one is CC(=O)COC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one?
The InChIKey is ABPXOMSYYSNTCJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)6-5-7-12(3)8-9-15-10-13(4)14/h6,8H,5,7,9-10H2,1-4H3/b12-8+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one?
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-2-one is sourced from PubChem (CID 87857724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).