(2E,4E)-2,4-dimethylhexa-2,4-dienal

C8H12O — CID 11332459

IUPAC(2E,4E)-2,4-dimethylhexa-2,4-dienal
SMILESC/C=C(C)/C=C(\C)C=O
InChIInChI=1S/C8H12O/c1-4-7(2)5-8(3)6-9/h4-6H,1-3H3/b7-4+,8-5+
InChIKeyJLRXGFYYIORWGF-NSLJXJERSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds2

About (2E,4E)-2,4-dimethylhexa-2,4-dienal

(2E,4E)-2,4-dimethylhexa-2,4-dienal (PubChem CID 11332459) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (2E,4E)-2,4-dimethylhexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2,4-dimethylhexa-2,4-dienal
PubChem CID11332459
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(2E,4E)-2,4-dimethylhexa-2,4-dienal
SMILESC/C=C(C)/C=C(\C)C=O
InChIInChI=1S/C8H12O/c1-4-7(2)5-8(3)6-9/h4-6H,1-3H3/b7-4+,8-5+
InChIKeyJLRXGFYYIORWGF-NSLJXJERSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

Orange Oil
CID 62161
(2Z,4E)-Nona-2,4-Dienal
CID 6428555
2,4-Heptadienal
CID 5283321
alpha-Sinensal
CID 5281534
beta-SINENSAL
CID 5281535
2,4-Octadienal, (2E,4E)-
CID 5283329
Nona-2,4-dienal
CID 23203
2-Ethyl-3-propylacrolein
CID 5354264
(E)-2-Methyl-2-pentenal
CID 5319754
2,4-Nonadienal
CID 5283339
2-Methyl-2-pentenal
CID 12177
2,4,6-Nonatrienal, (2E,4E,6E)-
CID 15755823

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4-dimethylhexa-2,4-dienal?
The IUPAC name of (2E,4E)-2,4-dimethylhexa-2,4-dienal (CID 11332459) is (2E,4E)-2,4-dimethylhexa-2,4-dienal.
What is the SMILES notation for (2E,4E)-2,4-dimethylhexa-2,4-dienal?
The canonical SMILES for (2E,4E)-2,4-dimethylhexa-2,4-dienal is C/C=C(C)/C=C(\C)C=O.
What is the InChIKey of (2E,4E)-2,4-dimethylhexa-2,4-dienal?
The InChIKey is JLRXGFYYIORWGF-NSLJXJERSA-N. The full InChI is InChI=1S/C8H12O/c1-4-7(2)5-8(3)6-9/h4-6H,1-3H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-2,4-dimethylhexa-2,4-dienal?
(2E,4E)-2,4-dimethylhexa-2,4-dienal has a molecular weight of 124.18 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4-dimethylhexa-2,4-dienal is sourced from PubChem (CID 11332459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).