2-phenylbut-2-enal;hydrate

C10H12O2 — CID 172778769

IUPAC2-phenylbut-2-enal;hydrate
SMILESCC=C(C=O)c1ccccc1.O
InChIInChI=1S/C10H10O.H2O/c1-2-9(8-11)10-6-4-3-5-7-10;/h2-8H,1H3;1H2
InChIKeyZRZGCJPUHMDLKY-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.46
Rot. Bonds2

About 2-phenylbut-2-enal;hydrate

2-phenylbut-2-enal;hydrate (PubChem CID 172778769) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-phenylbut-2-enal;hydrate.

Molecular Properties

Compound Name2-phenylbut-2-enal;hydrate
PubChem CID172778769
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-phenylbut-2-enal;hydrate
SMILESCC=C(C=O)c1ccccc1.O
InChIInChI=1S/C10H10O.H2O/c1-2-9(8-11)10-6-4-3-5-7-10;/h2-8H,1H3;1H2
InChIKeyZRZGCJPUHMDLKY-UHFFFAOYSA-N
XLogP1.46
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-phenylbut-2-enal;hydrate?
The IUPAC name of 2-phenylbut-2-enal;hydrate (CID 172778769) is 2-phenylbut-2-enal;hydrate.
What is the SMILES notation for 2-phenylbut-2-enal;hydrate?
The canonical SMILES for 2-phenylbut-2-enal;hydrate is CC=C(C=O)c1ccccc1.O.
What is the InChIKey of 2-phenylbut-2-enal;hydrate?
The InChIKey is ZRZGCJPUHMDLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.H2O/c1-2-9(8-11)10-6-4-3-5-7-10;/h2-8H,1H3;1H2.
What are the key properties of 2-phenylbut-2-enal;hydrate?
2-phenylbut-2-enal;hydrate has a molecular weight of 164.20 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbut-2-enal;hydrate is sourced from PubChem (CID 172778769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).