octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione

C23H32O6 — CID 88773280

IUPACoctane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione
SMILESCCC(=O)C(C)=O.CCCCCC(=O)C(C)=O.O=CC(=O)CCc1ccccc1
InChIInChI=1S/C10H10O2.C8H14O2.C5H8O2/c11-8-10(12)7-6-9-4-2-1-3-5-9;1-3-4-5-6-8(10)7(2)9;1-3-5(7)4(2)6/h1-5,8H,6-7H2;3-6H2,1-2H3;3H2,1-2H3
InChIKeyNYNCWTMLQWNBLU-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.67
Rot. Bonds11

About octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione

octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione (PubChem CID 88773280) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione.

Molecular Properties

Compound Nameoctane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione
PubChem CID88773280
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Nameoctane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione
SMILESCCC(=O)C(C)=O.CCCCCC(=O)C(C)=O.O=CC(=O)CCc1ccccc1
InChIInChI=1S/C10H10O2.C8H14O2.C5H8O2/c11-8-10(12)7-6-9-4-2-1-3-5-9;1-3-4-5-6-8(10)7(2)9;1-3-5(7)4(2)6/h1-5,8H,6-7H2;3-6H2,1-2H3;3H2,1-2H3
InChIKeyNYNCWTMLQWNBLU-UHFFFAOYSA-N
XLogP3.67
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione?
The IUPAC name of octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione (CID 88773280) is octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione.
What is the SMILES notation for octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione?
The canonical SMILES for octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione is CCC(=O)C(C)=O.CCCCCC(=O)C(C)=O.O=CC(=O)CCc1ccccc1.
What is the InChIKey of octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione?
The InChIKey is NYNCWTMLQWNBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C8H14O2.C5H8O2/c11-8-10(12)7-6-9-4-2-1-3-5-9;1-3-4-5-6-8(10)7(2)9;1-3-5(7)4(2)6/h1-5,8H,6-7H2;3-6H2,1-2H3;3H2,1-2H3.
What are the key properties of octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione?
octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione has a molecular weight of 404.50 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione is sourced from PubChem (CID 88773280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).