(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one

C16H18O3 — CID 135069444

IUPAC(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC(=O)C1C/C(c2ccccc2)=C\CCCOC1=O
InChIInChI=1S/C16H18O3/c1-12(17)15-11-14(13-7-3-2-4-8-13)9-5-6-10-19-16(15)18/h2-4,7-9,15H,5-6,10-11H2,1H3/b14-9+
InChIKeyHPQLTQHDHLZOKQ-NTEUORMPSA-N
MW258.32 g/mol
LogP3.00
Rot. Bonds2

About (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one

(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 135069444) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID135069444
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESCC(=O)C1C/C(c2ccccc2)=C\CCCOC1=O
InChIInChI=1S/C16H18O3/c1-12(17)15-11-14(13-7-3-2-4-8-13)9-5-6-10-19-16(15)18/h2-4,7-9,15H,5-6,10-11H2,1H3/b14-9+
InChIKeyHPQLTQHDHLZOKQ-NTEUORMPSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one
CID 135066563
3-acetyl-3,4-dihydrochromen-2-one
CID 15418519
(5-methylcyclohexen-1-yl)benzene
CID 56998306
3-phenylcyclohept-3-en-1-one
CID 100969952
(3aR,7aS)-5-phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 98116545
1-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 822979
3,4-dihydro-2,5-benzodioxocine-1,6-dione;bis(2-methylprop-2-enoic acid)
CID 158481229
benzhydryl 3,4-dihydro-2H-pyran-6-carboxylate
CID 70345325
(3-phenylcyclohex-3-en-1-yl)methanol
CID 15185954
(1R)-3-phenylcyclohex-3-en-1-amine
CID 175905363
3-phenyl-1-oxa-4-azacyclododec-8-ene-2,5-dione
CID 6709802
acetic acid;8,9-dihydro-7H-benzo[7]annulen-5-ol
CID 66934333

Frequently Asked Questions

What is the IUPAC name of (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one (CID 135069444) is (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one is CC(=O)C1C/C(c2ccccc2)=C\CCCOC1=O.
What is the InChIKey of (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is HPQLTQHDHLZOKQ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H18O3/c1-12(17)15-11-14(13-7-3-2-4-8-13)9-5-6-10-19-16(15)18/h2-4,7-9,15H,5-6,10-11H2,1H3/b14-9+.
What are the key properties of (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one?
(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 258.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 135069444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).