2-phenylpent-4-enal

C11H12O — CID 562563

IUPAC2-phenylpent-4-enal
SMILESC=CCC(C=O)c1ccccc1
InChIInChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2
InChIKeyPBWQZEMADHTUIF-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.55
Rot. Bonds4

About 2-phenylpent-4-enal

2-phenylpent-4-enal (PubChem CID 562563) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-phenylpent-4-enal.

Molecular Properties

Compound Name2-phenylpent-4-enal
PubChem CID562563
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name2-phenylpent-4-enal
SMILESC=CCC(C=O)c1ccccc1
InChIInChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2
InChIKeyPBWQZEMADHTUIF-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.55
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-phenylpent-4-enal?
The IUPAC name of 2-phenylpent-4-enal (CID 562563) is 2-phenylpent-4-enal.
What is the SMILES notation for 2-phenylpent-4-enal?
The canonical SMILES for 2-phenylpent-4-enal is C=CCC(C=O)c1ccccc1.
What is the InChIKey of 2-phenylpent-4-enal?
The InChIKey is PBWQZEMADHTUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h2-5,7-9,11H,1,6H2.
What are the key properties of 2-phenylpent-4-enal?
2-phenylpent-4-enal has a molecular weight of 160.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpent-4-enal is sourced from PubChem (CID 562563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).