4-methylhexa-2,3-dienal

C7H10O — CID 12542098

IUPAC4-methylhexa-2,3-dienal
SMILESCCC(C)=C=CC=O
InChIInChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h4,6H,3H2,1-2H3
InChIKeySEJLZJGQVTZUPF-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.70
Rot. Bonds2

About 4-methylhexa-2,3-dienal

4-methylhexa-2,3-dienal (PubChem CID 12542098) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 4-methylhexa-2,3-dienal.

Molecular Properties

Compound Name4-methylhexa-2,3-dienal
PubChem CID12542098
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name4-methylhexa-2,3-dienal
SMILESCCC(C)=C=CC=O
InChIInChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h4,6H,3H2,1-2H3
InChIKeySEJLZJGQVTZUPF-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.70
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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Related Compounds

2,2-Dimethyl-3,4-pentadienal
CID 77678
3,4-Hexadienal, 2,2,5-trimethyl-
CID 11094698
Hexa-2,3-dienal
CID 130024723
4-Methylpenta-2,3-dienal
CID 12542096
Isoprene acetaldehyde
CID 20378089
2-4-Hexadienal
CID 129681607
3,4-Hexadienal
CID 130024747
5-Methyl-2,3,4-hexatrienal
CID 13465338
(z,e)-3,4-Heptadienal
CID 129727451
3-Cyclopropylideneprop-2-en-1-one
CID 129855487
Acetaldehyde;2-methylbut-1-ene
CID 20298942
2-Ethenylidenepenta-3,4-dienal
CID 123742460

Frequently Asked Questions

What is the IUPAC name of 4-methylhexa-2,3-dienal?
The IUPAC name of 4-methylhexa-2,3-dienal (CID 12542098) is 4-methylhexa-2,3-dienal.
What is the SMILES notation for 4-methylhexa-2,3-dienal?
The canonical SMILES for 4-methylhexa-2,3-dienal is CCC(C)=C=CC=O.
What is the InChIKey of 4-methylhexa-2,3-dienal?
The InChIKey is SEJLZJGQVTZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h4,6H,3H2,1-2H3.
What are the key properties of 4-methylhexa-2,3-dienal?
4-methylhexa-2,3-dienal has a molecular weight of 110.16 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexa-2,3-dienal is sourced from PubChem (CID 12542098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).