2-[(E)-2-phenylethenyl]pent-4-enal

C13H14O — CID 12714689

IUPAC2-[(E)-2-phenylethenyl]pent-4-enal
SMILESC=CCC(C=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-5,7-11,13H,1,6H2/b10-9+
InChIKeyNGZJVWAZDXLGCC-MDZDMXLPSA-N
MW186.25 g/mol
LogP3.09
Rot. Bonds5

About 2-[(E)-2-phenylethenyl]pent-4-enal

2-[(E)-2-phenylethenyl]pent-4-enal (PubChem CID 12714689) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]pent-4-enal.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]pent-4-enal
PubChem CID12714689
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-[(E)-2-phenylethenyl]pent-4-enal
SMILESC=CCC(C=O)/C=C/c1ccccc1
InChIInChI=1S/C13H14O/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-5,7-11,13H,1,6H2/b10-9+
InChIKeyNGZJVWAZDXLGCC-MDZDMXLPSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.09
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 2-[(E)-2-phenylethenyl]pent-4-enal?
The IUPAC name of 2-[(E)-2-phenylethenyl]pent-4-enal (CID 12714689) is 2-[(E)-2-phenylethenyl]pent-4-enal.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]pent-4-enal?
The canonical SMILES for 2-[(E)-2-phenylethenyl]pent-4-enal is C=CCC(C=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]pent-4-enal?
The InChIKey is NGZJVWAZDXLGCC-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H14O/c1-2-6-13(11-14)10-9-12-7-4-3-5-8-12/h2-5,7-11,13H,1,6H2/b10-9+.
What are the key properties of 2-[(E)-2-phenylethenyl]pent-4-enal?
2-[(E)-2-phenylethenyl]pent-4-enal has a molecular weight of 186.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]pent-4-enal is sourced from PubChem (CID 12714689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).