4-(fluoromethyl)pent-4-enal

C6H9FO — CID 156714934

IUPAC4-(fluoromethyl)pent-4-enal
SMILESC=C(CF)CCC=O
InChIInChI=1S/C6H9FO/c1-6(5-7)3-2-4-8/h4H,1-3,5H2
InChIKeyUXVDBTRNSQJRRF-UHFFFAOYSA-N
MW116.13 g/mol
LogP1.49
Rot. Bonds4

About 4-(fluoromethyl)pent-4-enal

4-(fluoromethyl)pent-4-enal (PubChem CID 156714934) has the molecular formula C6H9FO and a molecular weight of 116.13 g/mol. Its IUPAC name is 4-(fluoromethyl)pent-4-enal.

Molecular Properties

Compound Name4-(fluoromethyl)pent-4-enal
PubChem CID156714934
Molecular FormulaC6H9FO
Molecular Weight116.13 g/mol
Exact Mass116.06
IUPAC Name4-(fluoromethyl)pent-4-enal
SMILESC=C(CF)CCC=O
InChIInChI=1S/C6H9FO/c1-6(5-7)3-2-4-8/h4H,1-3,5H2
InChIKeyUXVDBTRNSQJRRF-UHFFFAOYSA-N
XLogP1.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.13
LogP ≤ 51.49
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-(fluoromethyl)pent-4-enal?
The IUPAC name of 4-(fluoromethyl)pent-4-enal (CID 156714934) is 4-(fluoromethyl)pent-4-enal.
What is the SMILES notation for 4-(fluoromethyl)pent-4-enal?
The canonical SMILES for 4-(fluoromethyl)pent-4-enal is C=C(CF)CCC=O.
What is the InChIKey of 4-(fluoromethyl)pent-4-enal?
The InChIKey is UXVDBTRNSQJRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO/c1-6(5-7)3-2-4-8/h4H,1-3,5H2.
What are the key properties of 4-(fluoromethyl)pent-4-enal?
4-(fluoromethyl)pent-4-enal has a molecular weight of 116.13 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)pent-4-enal is sourced from PubChem (CID 156714934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).