3-methylpenta-3,4-dienal

C6H8O — CID 14239088

IUPAC3-methylpenta-3,4-dienal
SMILESC=C=C(C)CC=O
InChIInChI=1S/C6H8O/c1-3-6(2)4-5-7/h5H,1,4H2,2H3
InChIKeySYRNHKSQZUHNFE-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.31
Rot. Bonds2

About 3-methylpenta-3,4-dienal

3-methylpenta-3,4-dienal (PubChem CID 14239088) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 3-methylpenta-3,4-dienal.

Molecular Properties

Compound Name3-methylpenta-3,4-dienal
PubChem CID14239088
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name3-methylpenta-3,4-dienal
SMILESC=C=C(C)CC=O
InChIInChI=1S/C6H8O/c1-3-6(2)4-5-7/h5H,1,4H2,2H3
InChIKeySYRNHKSQZUHNFE-UHFFFAOYSA-N
XLogP1.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethylacrolein
CID 70203
3-Methyl-3-butenal
CID 11622328
2,2-Dimethyl-3,4-pentadienal
CID 77678
3,4-Hexadienal, 2,2,5-trimethyl-
CID 11094698
4-Methylpent-4-enal
CID 10197635
4-Methyl-2,3-hexadienal
CID 12542098
Hepta-4,5-dienal
CID 10441663
2,3-Dimethyl-4-oxobut-3-enal
CID 18943052
2-4-Hexadienal
CID 129681607
3,4-Hexadienal
CID 130024747
(z,e)-3,4-Heptadienal
CID 129727451
3-Methylidenepentanal
CID 11274968

Frequently Asked Questions

What is the IUPAC name of 3-methylpenta-3,4-dienal?
The IUPAC name of 3-methylpenta-3,4-dienal (CID 14239088) is 3-methylpenta-3,4-dienal.
What is the SMILES notation for 3-methylpenta-3,4-dienal?
The canonical SMILES for 3-methylpenta-3,4-dienal is C=C=C(C)CC=O.
What is the InChIKey of 3-methylpenta-3,4-dienal?
The InChIKey is SYRNHKSQZUHNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-3-6(2)4-5-7/h5H,1,4H2,2H3.
What are the key properties of 3-methylpenta-3,4-dienal?
3-methylpenta-3,4-dienal has a molecular weight of 96.13 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-3,4-dienal is sourced from PubChem (CID 14239088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).