(2E,4E)-2,5-dimethylnona-2,4-dienal;toluene

C18H26O — CID 142863265

IUPAC(2E,4E)-2,5-dimethylnona-2,4-dienal;toluene
SMILESCCCC/C(C)=C/C=C(\C)C=O.Cc1ccccc1
InChIInChI=1S/C11H18O.C7H8/c1-4-5-6-10(2)7-8-11(3)9-12;1-7-5-3-2-4-6-7/h7-9H,4-6H2,1-3H3;2-6H,1H3/b10-7+,11-8+;
InChIKeyNQJSMHMOHXCARH-YXFMPUTOSA-N
MW258.40 g/mol
LogP5.26
Rot. Bonds5

About (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene

(2E,4E)-2,5-dimethylnona-2,4-dienal;toluene (PubChem CID 142863265) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene.

Molecular Properties

Compound Name(2E,4E)-2,5-dimethylnona-2,4-dienal;toluene
PubChem CID142863265
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(2E,4E)-2,5-dimethylnona-2,4-dienal;toluene
SMILESCCCC/C(C)=C/C=C(\C)C=O.Cc1ccccc1
InChIInChI=1S/C11H18O.C7H8/c1-4-5-6-10(2)7-8-11(3)9-12;1-7-5-3-2-4-6-7/h7-9H,4-6H2,1-3H3;2-6H,1H3/b10-7+,11-8+;
InChIKeyNQJSMHMOHXCARH-YXFMPUTOSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.26
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

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bis(heptane);toluene
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CID 70447052
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ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
1-methyl-4-(6-phenyldeca-3,5-dien-3-yl)benzene
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(6E,8E)-6,9-dimethyltetradeca-6,8-diene
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CID 70146833

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene?
The IUPAC name of (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene (CID 142863265) is (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene.
What is the SMILES notation for (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene?
The canonical SMILES for (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene is CCCC/C(C)=C/C=C(\C)C=O.Cc1ccccc1.
What is the InChIKey of (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene?
The InChIKey is NQJSMHMOHXCARH-YXFMPUTOSA-N. The full InChI is InChI=1S/C11H18O.C7H8/c1-4-5-6-10(2)7-8-11(3)9-12;1-7-5-3-2-4-6-7/h7-9H,4-6H2,1-3H3;2-6H,1H3/b10-7+,11-8+;.
What are the key properties of (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene?
(2E,4E)-2,5-dimethylnona-2,4-dienal;toluene has a molecular weight of 258.40 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-dimethylnona-2,4-dienal;toluene is sourced from PubChem (CID 142863265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).