(2E,4E)-2-methylhexa-2,4-dienedial

C7H8O2 — CID 14200653

IUPAC(2E,4E)-2-methylhexa-2,4-dienedial
SMILESC/C(C=O)=C\C=C\C=O
InChIInChI=1S/C7H8O2/c1-7(6-9)4-2-3-5-8/h2-6H,1H3/b3-2+,7-4+
InChIKeyQMSDWRYXWABUMN-AOGGBPEJSA-N
MW124.14 g/mol
LogP0.89
Rot. Bonds3

About (2E,4E)-2-methylhexa-2,4-dienedial

(2E,4E)-2-methylhexa-2,4-dienedial (PubChem CID 14200653) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is (2E,4E)-2-methylhexa-2,4-dienedial.

Molecular Properties

Compound Name(2E,4E)-2-methylhexa-2,4-dienedial
PubChem CID14200653
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name(2E,4E)-2-methylhexa-2,4-dienedial
SMILESC/C(C=O)=C\C=C\C=O
InChIInChI=1S/C7H8O2/c1-7(6-9)4-2-3-5-8/h2-6H,1H3/b3-2+,7-4+
InChIKeyQMSDWRYXWABUMN-AOGGBPEJSA-N
XLogP0.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.89
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)-2-methylhexa-2,4-dienedial?
The IUPAC name of (2E,4E)-2-methylhexa-2,4-dienedial (CID 14200653) is (2E,4E)-2-methylhexa-2,4-dienedial.
What is the SMILES notation for (2E,4E)-2-methylhexa-2,4-dienedial?
The canonical SMILES for (2E,4E)-2-methylhexa-2,4-dienedial is C/C(C=O)=C\C=C\C=O.
What is the InChIKey of (2E,4E)-2-methylhexa-2,4-dienedial?
The InChIKey is QMSDWRYXWABUMN-AOGGBPEJSA-N. The full InChI is InChI=1S/C7H8O2/c1-7(6-9)4-2-3-5-8/h2-6H,1H3/b3-2+,7-4+.
What are the key properties of (2E,4E)-2-methylhexa-2,4-dienedial?
(2E,4E)-2-methylhexa-2,4-dienedial has a molecular weight of 124.14 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-methylhexa-2,4-dienedial is sourced from PubChem (CID 14200653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).