4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one

C15H14O2 — CID 135058274

IUPAC4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one
SMILESCCC(=O)C1(c2ccccc2)C=CC(=O)C=C1
InChIInChI=1S/C15H14O2/c1-2-14(17)15(10-8-13(16)9-11-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyPMUWKPQNUXYDFI-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.60
Rot. Bonds3

About 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one

4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one (PubChem CID 135058274) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one
PubChem CID135058274
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one
SMILESCCC(=O)C1(c2ccccc2)C=CC(=O)C=C1
InChIInChI=1S/C15H14O2/c1-2-14(17)15(10-8-13(16)9-11-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyPMUWKPQNUXYDFI-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one (CID 135058274) is 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one is CCC(=O)C1(c2ccccc2)C=CC(=O)C=C1.
What is the InChIKey of 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one?
The InChIKey is PMUWKPQNUXYDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-2-14(17)15(10-8-13(16)9-11-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3.
What are the key properties of 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one?
4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one has a molecular weight of 226.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-propanoylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 135058274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).