4-phenylbut-3-en-2-one

C10H10O — CID 15909

IUPAC4-phenylbut-3-en-2-one
SMILESCC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyBWHOZHOGCMHOBV-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.29
Rot. Bonds2

About 4-phenylbut-3-en-2-one

4-phenylbut-3-en-2-one (PubChem CID 15909) has the molecular formula C10H10O and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name4-phenylbut-3-en-2-one
PubChem CID15909
Molecular FormulaC10H10O
Molecular Weight146.19 g/mol
Exact Mass146.07
IUPAC Name4-phenylbut-3-en-2-one
SMILESCC(=O)C=Cc1ccccc1
InChIInChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyBWHOZHOGCMHOBV-UHFFFAOYSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-3-en-2-one?
The IUPAC name of 4-phenylbut-3-en-2-one (CID 15909) is 4-phenylbut-3-en-2-one.
What is the SMILES notation for 4-phenylbut-3-en-2-one?
The canonical SMILES for 4-phenylbut-3-en-2-one is CC(=O)C=Cc1ccccc1.
What is the InChIKey of 4-phenylbut-3-en-2-one?
The InChIKey is BWHOZHOGCMHOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of 4-phenylbut-3-en-2-one?
4-phenylbut-3-en-2-one has a molecular weight of 146.19 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-3-en-2-one is sourced from PubChem (CID 15909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).