4-benzoylheptane-3,5-dione

C14H16O3 — CID 107431218

IUPAC4-benzoylheptane-3,5-dione
SMILESCCC(=O)C(C(=O)CC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-11(15)13(12(16)4-2)14(17)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3
InChIKeyVJBWGZCONJOBLN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.44
Rot. Bonds6

About 4-benzoylheptane-3,5-dione

4-benzoylheptane-3,5-dione (PubChem CID 107431218) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-benzoylheptane-3,5-dione.

Molecular Properties

Compound Name4-benzoylheptane-3,5-dione
PubChem CID107431218
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-benzoylheptane-3,5-dione
SMILESCCC(=O)C(C(=O)CC)C(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-11(15)13(12(16)4-2)14(17)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3
InChIKeyVJBWGZCONJOBLN-UHFFFAOYSA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-propan-2-ylpentane-1,3-dione
CID 134940183
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1,3-diphenyl-2-[(Z)-1-phenylprop-1-enyl]propane-1,3-dione
CID 102162472
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
1-phenyl(111C)propan-1-one
CID 11159350
tribenzoyl(ethyl)phosphanium
CID 67361318
2-butan-2-ylsulfinyl-1-phenylpropan-1-one
CID 64640065
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
CID 177391410
methane;1-phenylpropan-1-one
CID 67638055

Frequently Asked Questions

What is the IUPAC name of 4-benzoylheptane-3,5-dione?
The IUPAC name of 4-benzoylheptane-3,5-dione (CID 107431218) is 4-benzoylheptane-3,5-dione.
What is the SMILES notation for 4-benzoylheptane-3,5-dione?
The canonical SMILES for 4-benzoylheptane-3,5-dione is CCC(=O)C(C(=O)CC)C(=O)c1ccccc1.
What is the InChIKey of 4-benzoylheptane-3,5-dione?
The InChIKey is VJBWGZCONJOBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-11(15)13(12(16)4-2)14(17)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3.
What are the key properties of 4-benzoylheptane-3,5-dione?
4-benzoylheptane-3,5-dione has a molecular weight of 232.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylheptane-3,5-dione is sourced from PubChem (CID 107431218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).