2,4,8-trioxononanoic acid

C9H12O5 — CID 89306169

IUPAC2,4,8-trioxononanoic acid
SMILESCC(=O)CCCC(=O)CC(=O)C(=O)O
InChIInChI=1S/C9H12O5/c1-6(10)3-2-4-7(11)5-8(12)9(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyDYHCXWIDTFBIDI-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.36
Rot. Bonds7

About 2,4,8-trioxononanoic acid

2,4,8-trioxononanoic acid (PubChem CID 89306169) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2,4,8-trioxononanoic acid.

Molecular Properties

Compound Name2,4,8-trioxononanoic acid
PubChem CID89306169
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2,4,8-trioxononanoic acid
SMILESCC(=O)CCCC(=O)CC(=O)C(=O)O
InChIInChI=1S/C9H12O5/c1-6(10)3-2-4-7(11)5-8(12)9(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyDYHCXWIDTFBIDI-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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
2,4-dioxodecanoic acid
CID 21475711
2,4-dioxoheptanoic acid
CID 23169167
titanium;2,4,6-trioxoheptanoic acid
CID 174769229
tridecane-2,6,8-trione
CID 154620495
5-oxohexanoic acid;2-oxopentanedioic acid
CID 158756132
2,4-dioxoheptanedioic acid
CID 54260347
5-hydroxy-2,4-dioxopentanoic acid
CID 6326997
2,4-dioxopentanoic acid;iridium
CID 87676479
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;palladium
CID 87130936

Frequently Asked Questions

What is the IUPAC name of 2,4,8-trioxononanoic acid?
The IUPAC name of 2,4,8-trioxononanoic acid (CID 89306169) is 2,4,8-trioxononanoic acid.
What is the SMILES notation for 2,4,8-trioxononanoic acid?
The canonical SMILES for 2,4,8-trioxononanoic acid is CC(=O)CCCC(=O)CC(=O)C(=O)O.
What is the InChIKey of 2,4,8-trioxononanoic acid?
The InChIKey is DYHCXWIDTFBIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(10)3-2-4-7(11)5-8(12)9(13)14/h2-5H2,1H3,(H,13,14).
What are the key properties of 2,4,8-trioxononanoic acid?
2,4,8-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 2,4,8-trioxononanoic acid is sourced from PubChem (CID 89306169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).