phenol;(E)-3-phenylprop-2-enal

C15H14O2 — CID 159568112

IUPACphenol;(E)-3-phenylprop-2-enal
SMILESO=C/C=C/c1ccccc1.Oc1ccccc1
InChIInChI=1S/C9H8O.C6H6O/c10-8-4-7-9-5-2-1-3-6-9;7-6-4-2-1-3-5-6/h1-8H;1-5,7H/b7-4+;
InChIKeyMHLPSXCPQGOVIU-KQGICBIGSA-N
MW226.28 g/mol
LogP3.29
Rot. Bonds2

About phenol;(E)-3-phenylprop-2-enal

phenol;(E)-3-phenylprop-2-enal (PubChem CID 159568112) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is phenol;(E)-3-phenylprop-2-enal.

Molecular Properties

Compound Namephenol;(E)-3-phenylprop-2-enal
PubChem CID159568112
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Namephenol;(E)-3-phenylprop-2-enal
SMILESO=C/C=C/c1ccccc1.Oc1ccccc1
InChIInChI=1S/C9H8O.C6H6O/c10-8-4-7-9-5-2-1-3-6-9;7-6-4-2-1-3-5-6/h1-8H;1-5,7H/b7-4+;
InChIKeyMHLPSXCPQGOVIU-KQGICBIGSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenol;(E)-3-phenylprop-2-enal?
The IUPAC name of phenol;(E)-3-phenylprop-2-enal (CID 159568112) is phenol;(E)-3-phenylprop-2-enal.
What is the SMILES notation for phenol;(E)-3-phenylprop-2-enal?
The canonical SMILES for phenol;(E)-3-phenylprop-2-enal is O=C/C=C/c1ccccc1.Oc1ccccc1.
What is the InChIKey of phenol;(E)-3-phenylprop-2-enal?
The InChIKey is MHLPSXCPQGOVIU-KQGICBIGSA-N. The full InChI is InChI=1S/C9H8O.C6H6O/c10-8-4-7-9-5-2-1-3-6-9;7-6-4-2-1-3-5-6/h1-8H;1-5,7H/b7-4+;.
What are the key properties of phenol;(E)-3-phenylprop-2-enal?
phenol;(E)-3-phenylprop-2-enal has a molecular weight of 226.28 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;(E)-3-phenylprop-2-enal is sourced from PubChem (CID 159568112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).