(2E,6E)-5,9,9-triethoxynona-2,6-dienal

C15H26O4 — CID 12951380

IUPAC(2E,6E)-5,9,9-triethoxynona-2,6-dienal
SMILESCCOC(/C=C/CC(OCC)OCC)C/C=C/C=O
InChIInChI=1S/C15H26O4/c1-4-17-14(10-7-8-13-16)11-9-12-15(18-5-2)19-6-3/h7-9,11,13-15H,4-6,10,12H2,1-3H3/b8-7+,11-9+
InChIKeyJJJLPNQBDHQEFZ-MFDVASPDSA-N
MW270.37 g/mol
LogP2.88
Rot. Bonds12

About (2E,6E)-5,9,9-triethoxynona-2,6-dienal

(2E,6E)-5,9,9-triethoxynona-2,6-dienal (PubChem CID 12951380) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2E,6E)-5,9,9-triethoxynona-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-5,9,9-triethoxynona-2,6-dienal
PubChem CID12951380
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2E,6E)-5,9,9-triethoxynona-2,6-dienal
SMILESCCOC(/C=C/CC(OCC)OCC)C/C=C/C=O
InChIInChI=1S/C15H26O4/c1-4-17-14(10-7-8-13-16)11-9-12-15(18-5-2)19-6-3/h7-9,11,13-15H,4-6,10,12H2,1-3H3/b8-7+,11-9+
InChIKeyJJJLPNQBDHQEFZ-MFDVASPDSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,6E)-5,9,9-triethoxynona-2,6-dienal?
The IUPAC name of (2E,6E)-5,9,9-triethoxynona-2,6-dienal (CID 12951380) is (2E,6E)-5,9,9-triethoxynona-2,6-dienal.
What is the SMILES notation for (2E,6E)-5,9,9-triethoxynona-2,6-dienal?
The canonical SMILES for (2E,6E)-5,9,9-triethoxynona-2,6-dienal is CCOC(/C=C/CC(OCC)OCC)C/C=C/C=O.
What is the InChIKey of (2E,6E)-5,9,9-triethoxynona-2,6-dienal?
The InChIKey is JJJLPNQBDHQEFZ-MFDVASPDSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-17-14(10-7-8-13-16)11-9-12-15(18-5-2)19-6-3/h7-9,11,13-15H,4-6,10,12H2,1-3H3/b8-7+,11-9+.
What are the key properties of (2E,6E)-5,9,9-triethoxynona-2,6-dienal?
(2E,6E)-5,9,9-triethoxynona-2,6-dienal has a molecular weight of 270.37 g/mol, XLogP of 2.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-5,9,9-triethoxynona-2,6-dienal is sourced from PubChem (CID 12951380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).