(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial

C10H12O2 — CID 6504517

IUPAC(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial
SMILESC/C(C=O)=C\C=C\C=C(/C)C=O
InChIInChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5+,10-6+
InChIKeyAYODHZHFDRRQEZ-XLKYRCCQSA-N
MW164.20 g/mol
LogP1.83
Rot. Bonds4

About (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial

(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial (PubChem CID 6504517) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial.

Molecular Properties

Compound Name(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial
PubChem CID6504517
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial
SMILESC/C(C=O)=C\C=C\C=C(/C)C=O
InChIInChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5+,10-6+
InChIKeyAYODHZHFDRRQEZ-XLKYRCCQSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial?
The IUPAC name of (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial (CID 6504517) is (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial.
What is the SMILES notation for (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial?
The canonical SMILES for (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial is C/C(C=O)=C\C=C\C=C(/C)C=O.
What is the InChIKey of (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial?
The InChIKey is AYODHZHFDRRQEZ-XLKYRCCQSA-N. The full InChI is InChI=1S/C10H12O2/c1-9(7-11)5-3-4-6-10(2)8-12/h3-8H,1-2H3/b4-3+,9-5+,10-6+.
What are the key properties of (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial?
(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial has a molecular weight of 164.20 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial is sourced from PubChem (CID 6504517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).