(6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial

C12H16O2 — CID 149307749

IUPAC(6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial
SMILESCC(C=O)=C(C)C=C/C(C)=C(\C)C=O
InChIInChI=1S/C12H16O2/c1-9(11(3)7-13)5-6-10(2)12(4)8-14/h5-8H,1-4H3/b6-5?,11-9+,12-10?
InChIKeyXXZWEZRBVMMFPK-JZIALMOMSA-N
MW192.26 g/mol
LogP2.61
Rot. Bonds4

About (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial

(6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial (PubChem CID 149307749) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial.

Molecular Properties

Compound Name(6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial
PubChem CID149307749
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial
SMILESCC(C=O)=C(C)C=C/C(C)=C(\C)C=O
InChIInChI=1S/C12H16O2/c1-9(11(3)7-13)5-6-10(2)12(4)8-14/h5-8H,1-4H3/b6-5?,11-9+,12-10?
InChIKeyXXZWEZRBVMMFPK-JZIALMOMSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.61
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 (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial?
The IUPAC name of (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial (CID 149307749) is (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial.
What is the SMILES notation for (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial?
The canonical SMILES for (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial is CC(C=O)=C(C)C=C/C(C)=C(\C)C=O.
What is the InChIKey of (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial?
The InChIKey is XXZWEZRBVMMFPK-JZIALMOMSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(11(3)7-13)5-6-10(2)12(4)8-14/h5-8H,1-4H3/b6-5?,11-9+,12-10?.
What are the key properties of (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial?
(6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial has a molecular weight of 192.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2,3,6,7-tetramethylocta-2,4,6-trienedial is sourced from PubChem (CID 149307749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).