(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal

C12H20O2 — CID 13183321

IUPAC(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal
SMILESCCOC(C=C(C)C)C/C(C)=C/C=O
InChIInChI=1S/C12H20O2/c1-5-14-12(8-10(2)3)9-11(4)6-7-13/h6-8,12H,5,9H2,1-4H3/b11-6+
InChIKeyUPYJESLNSUDUAR-IZZDOVSWSA-N
MW196.29 g/mol
LogP2.89
Rot. Bonds6

About (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal

(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal (PubChem CID 13183321) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal.

Molecular Properties

Compound Name(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal
PubChem CID13183321
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal
SMILESCCOC(C=C(C)C)C/C(C)=C/C=O
InChIInChI=1S/C12H20O2/c1-5-14-12(8-10(2)3)9-11(4)6-7-13/h6-8,12H,5,9H2,1-4H3/b11-6+
InChIKeyUPYJESLNSUDUAR-IZZDOVSWSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal?
The IUPAC name of (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal (CID 13183321) is (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal.
What is the SMILES notation for (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal?
The canonical SMILES for (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal is CCOC(C=C(C)C)C/C(C)=C/C=O.
What is the InChIKey of (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal?
The InChIKey is UPYJESLNSUDUAR-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-12(8-10(2)3)9-11(4)6-7-13/h6-8,12H,5,9H2,1-4H3/b11-6+.
What are the key properties of (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal?
(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal has a molecular weight of 196.29 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-ethoxy-3,7-dimethylocta-2,6-dienal is sourced from PubChem (CID 13183321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).