3-acetyl-3-benzylheptane-2,4,6-trione

C16H18O4 — CID 174872595

IUPAC3-acetyl-3-benzylheptane-2,4,6-trione
SMILESCC(=O)CC(=O)C(Cc1ccccc1)(C(C)=O)C(C)=O
InChIInChI=1S/C16H18O4/c1-11(17)9-15(20)16(12(2)18,13(3)19)10-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3
InChIKeyXAWYRKCUEPLWJV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds7

About 3-acetyl-3-benzylheptane-2,4,6-trione

3-acetyl-3-benzylheptane-2,4,6-trione (PubChem CID 174872595) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-acetyl-3-benzylheptane-2,4,6-trione.

Molecular Properties

Compound Name3-acetyl-3-benzylheptane-2,4,6-trione
PubChem CID174872595
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-acetyl-3-benzylheptane-2,4,6-trione
SMILESCC(=O)CC(=O)C(Cc1ccccc1)(C(C)=O)C(C)=O
InChIInChI=1S/C16H18O4/c1-11(17)9-15(20)16(12(2)18,13(3)19)10-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3
InChIKeyXAWYRKCUEPLWJV-UHFFFAOYSA-N
XLogP1.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dibromo-4-phenylbutan-2-one
CID 20690158
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
3-anilino-3-methyl-4-phenylbutan-2-one
CID 131859757
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
benzene;1-phenylpropan-2-one
CID 21430852
4,4-difluoro-3-oxo-5-phenylpentanoic acid
CID 118342949
2-benzyl-N-ethyl-3-oxo-2-sulfanylpropanamide
CID 173413578

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-benzylheptane-2,4,6-trione?
The IUPAC name of 3-acetyl-3-benzylheptane-2,4,6-trione (CID 174872595) is 3-acetyl-3-benzylheptane-2,4,6-trione.
What is the SMILES notation for 3-acetyl-3-benzylheptane-2,4,6-trione?
The canonical SMILES for 3-acetyl-3-benzylheptane-2,4,6-trione is CC(=O)CC(=O)C(Cc1ccccc1)(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-3-benzylheptane-2,4,6-trione?
The InChIKey is XAWYRKCUEPLWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-11(17)9-15(20)16(12(2)18,13(3)19)10-14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3.
What are the key properties of 3-acetyl-3-benzylheptane-2,4,6-trione?
3-acetyl-3-benzylheptane-2,4,6-trione has a molecular weight of 274.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-benzylheptane-2,4,6-trione is sourced from PubChem (CID 174872595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).