3,5,7-trioxononanoic acid

C9H12O5 — CID 71399755

IUPAC3,5,7-trioxononanoic acid
SMILESCCC(=O)CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C9H12O5/c1-2-6(10)3-7(11)4-8(12)5-9(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyOJKIUORTIUOJGN-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.36
Rot. Bonds7

About 3,5,7-trioxononanoic acid

3,5,7-trioxononanoic acid (PubChem CID 71399755) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3,5,7-trioxononanoic acid.

Molecular Properties

Compound Name3,5,7-trioxononanoic acid
PubChem CID71399755
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3,5,7-trioxononanoic acid
SMILESCCC(=O)CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C9H12O5/c1-2-6(10)3-7(11)4-8(12)5-9(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyOJKIUORTIUOJGN-UHFFFAOYSA-N
XLogP0.36
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;3-oxopentanedioic acid
CID 175290399
hydrogen peroxide;pentan-3-one
CID 18361632
alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium
CID 173180391
2-(4-oxohexan-2-ylidene)butanedioic acid
CID 90971699
heptane-3,5-dione;bis(hexan-3-one)
CID 161435839
1-chlorohexane-2,4-dione
CID 11084040
5-(4-carboxy-3-oxobutanoyl)oxy-3,5-dioxopentanoic acid
CID 87350248
dodecane-3,5,7-trione
CID 176730741
methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
CID 174906211
(5E)-5-hydroxyiminoheptan-3-one
CID 88798482
bis(3-oxohexanoic acid);silane
CID 175228530
benzene;pentan-3-one
CID 67378865

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trioxononanoic acid?
The IUPAC name of 3,5,7-trioxononanoic acid (CID 71399755) is 3,5,7-trioxononanoic acid.
What is the SMILES notation for 3,5,7-trioxononanoic acid?
The canonical SMILES for 3,5,7-trioxononanoic acid is CCC(=O)CC(=O)CC(=O)CC(=O)O.
What is the InChIKey of 3,5,7-trioxononanoic acid?
The InChIKey is OJKIUORTIUOJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-6(10)3-7(11)4-8(12)5-9(13)14/h2-5H2,1H3,(H,13,14).
What are the key properties of 3,5,7-trioxononanoic acid?
3,5,7-trioxononanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trioxononanoic acid is sourced from PubChem (CID 71399755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).