nonane-2,3,6,8-tetrone

C9H12O4 — CID 91012231

IUPACnonane-2,3,6,8-tetrone
SMILESCC(=O)CC(=O)CCC(=O)C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)5-8(12)3-4-9(13)7(2)11/h3-5H2,1-2H3
InChIKeyLZPLLQHTCBPBSX-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.47
Rot. Bonds6

About nonane-2,3,6,8-tetrone

nonane-2,3,6,8-tetrone (PubChem CID 91012231) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is nonane-2,3,6,8-tetrone.

Molecular Properties

Compound Namenonane-2,3,6,8-tetrone
PubChem CID91012231
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namenonane-2,3,6,8-tetrone
SMILESCC(=O)CC(=O)CCC(=O)C(C)=O
InChIInChI=1S/C9H12O4/c1-6(10)5-8(12)3-4-9(13)7(2)11/h3-5H2,1-2H3
InChIKeyLZPLLQHTCBPBSX-UHFFFAOYSA-N
XLogP0.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

pentadecane-2,3,6,9,12-pentone
CID 164738969
heptane-2,4-dione;palladium(2+)
CID 21417766
bis(heptane-2,4-dione);platinum
CID 158167242
undecane-2,4,6,8,10-pentone
CID 174158301
cobalt(2+);octane-2,4-dione
CID 22152476
cerium;pentane-2,4-dione;hydrate
CID 86734909
pentane-2,4-dione;titanium;tetrahydrate
CID 87923994
lanthanum;pentane-2,4-dione;dihydrate
CID 158849371
Lithium pentane-2,4-dione
CID 86735745
pentadecane-2,4-dione
CID 529775
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
alumane;pentane-2,4-dione;zirconium;trihydrate
CID 173133313

Frequently Asked Questions

What is the IUPAC name of nonane-2,3,6,8-tetrone?
The IUPAC name of nonane-2,3,6,8-tetrone (CID 91012231) is nonane-2,3,6,8-tetrone.
What is the SMILES notation for nonane-2,3,6,8-tetrone?
The canonical SMILES for nonane-2,3,6,8-tetrone is CC(=O)CC(=O)CCC(=O)C(C)=O.
What is the InChIKey of nonane-2,3,6,8-tetrone?
The InChIKey is LZPLLQHTCBPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)5-8(12)3-4-9(13)7(2)11/h3-5H2,1-2H3.
What are the key properties of nonane-2,3,6,8-tetrone?
nonane-2,3,6,8-tetrone has a molecular weight of 184.19 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonane-2,3,6,8-tetrone is sourced from PubChem (CID 91012231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).