5-methylhexa-2,3,4-trienal

C7H8O — CID 13465338

IUPAC5-methylhexa-2,3,4-trienal
SMILESCC(C)=C=C=CC=O
InChIInChI=1S/C7H8O/c1-7(2)5-3-4-6-8/h4,6H,1-2H3
InChIKeyITSNVQVJTYTZRA-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.46
Rot. Bonds1

About 5-methylhexa-2,3,4-trienal

5-methylhexa-2,3,4-trienal (PubChem CID 13465338) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 5-methylhexa-2,3,4-trienal.

Molecular Properties

Compound Name5-methylhexa-2,3,4-trienal
PubChem CID13465338
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name5-methylhexa-2,3,4-trienal
SMILESCC(C)=C=C=CC=O
InChIInChI=1S/C7H8O/c1-7(2)5-3-4-6-8/h4,6H,1-2H3
InChIKeyITSNVQVJTYTZRA-UHFFFAOYSA-N
XLogP1.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylhexa-2,3,4-trienal?
The IUPAC name of 5-methylhexa-2,3,4-trienal (CID 13465338) is 5-methylhexa-2,3,4-trienal.
What is the SMILES notation for 5-methylhexa-2,3,4-trienal?
The canonical SMILES for 5-methylhexa-2,3,4-trienal is CC(C)=C=C=CC=O.
What is the InChIKey of 5-methylhexa-2,3,4-trienal?
The InChIKey is ITSNVQVJTYTZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-7(2)5-3-4-6-8/h4,6H,1-2H3.
What are the key properties of 5-methylhexa-2,3,4-trienal?
5-methylhexa-2,3,4-trienal has a molecular weight of 108.14 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexa-2,3,4-trienal is sourced from PubChem (CID 13465338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).