4-methylpent-3-enal

C6H10O — CID 21457

IUPAC4-methylpent-3-enal
SMILESCC(C)=CCC=O
InChIInChI=1S/C6H10O/c1-6(2)4-3-5-7/h4-5H,3H2,1-2H3
InChIKeyPQTHXJVFTDWEEE-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.54
Rot. Bonds2

About 4-methylpent-3-enal

4-methylpent-3-enal (PubChem CID 21457) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 4-methylpent-3-enal.

Molecular Properties

Compound Name4-methylpent-3-enal
PubChem CID21457
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name4-methylpent-3-enal
SMILESCC(C)=CCC=O
InChIInChI=1S/C6H10O/c1-6(2)4-3-5-7/h4-5H,3H2,1-2H3
InChIKeyPQTHXJVFTDWEEE-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-3-enal?
The IUPAC name of 4-methylpent-3-enal (CID 21457) is 4-methylpent-3-enal.
What is the SMILES notation for 4-methylpent-3-enal?
The canonical SMILES for 4-methylpent-3-enal is CC(C)=CCC=O.
What is the InChIKey of 4-methylpent-3-enal?
The InChIKey is PQTHXJVFTDWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-6(2)4-3-5-7/h4-5H,3H2,1-2H3.
What are the key properties of 4-methylpent-3-enal?
4-methylpent-3-enal has a molecular weight of 98.14 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-3-enal is sourced from PubChem (CID 21457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).