octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione

C23H32O6 — CID 22752931

IUPACoctane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione
SMILESCCC(=O)C(=O)c1ccccc1.CCC(=O)C(C)=O.CCCCCC(=O)C(C)=O
InChIInChI=1S/C10H10O2.C8H14O2.C5H8O2/c1-2-9(11)10(12)8-6-4-3-5-7-8;1-3-4-5-6-8(10)7(2)9;1-3-5(7)4(2)6/h3-7H,2H2,1H3;3-6H2,1-2H3;3H2,1-2H3
InChIKeyRYCODODPAUBJEY-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.13
Rot. Bonds10

About octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione

octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione (PubChem CID 22752931) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione.

Molecular Properties

Compound Nameoctane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione
PubChem CID22752931
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Nameoctane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione
SMILESCCC(=O)C(=O)c1ccccc1.CCC(=O)C(C)=O.CCCCCC(=O)C(C)=O
InChIInChI=1S/C10H10O2.C8H14O2.C5H8O2/c1-2-9(11)10(12)8-6-4-3-5-7-8;1-3-4-5-6-8(10)7(2)9;1-3-5(7)4(2)6/h3-7H,2H2,1H3;3-6H2,1-2H3;3H2,1-2H3
InChIKeyRYCODODPAUBJEY-UHFFFAOYSA-N
XLogP4.13
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octane-2,3-dione;2-oxo-4-phenylbutanal;pentane-2,3-dione
CID 88773280
hexane;1-phenylethanone
CID 160797049
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
1-phenylheptadecan-1-one
CID 577626
benzoic acid;octan-2-one
CID 174815510
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
CID 132915644
CID 132915644
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
non-1-en-2-yl benzoate
CID 18421349
2-(2-oxotetradecanoyl)benzoic acid
CID 139595618
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691

Frequently Asked Questions

What is the IUPAC name of octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione?
The IUPAC name of octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione (CID 22752931) is octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione.
What is the SMILES notation for octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione?
The canonical SMILES for octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione is CCC(=O)C(=O)c1ccccc1.CCC(=O)C(C)=O.CCCCCC(=O)C(C)=O.
What is the InChIKey of octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione?
The InChIKey is RYCODODPAUBJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C8H14O2.C5H8O2/c1-2-9(11)10(12)8-6-4-3-5-7-8;1-3-4-5-6-8(10)7(2)9;1-3-5(7)4(2)6/h3-7H,2H2,1H3;3-6H2,1-2H3;3H2,1-2H3.
What are the key properties of octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione?
octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione has a molecular weight of 404.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octane-2,3-dione;pentane-2,3-dione;1-phenylbutane-1,2-dione is sourced from PubChem (CID 22752931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).