4-oxononanoic acid

C9H16O3 — CID 22433

IUPAC4-oxononanoic acid
SMILESCCCCCC(=O)CCC(=O)O
InChIInChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyPRDIIROHTWNJDB-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.00
Rot. Bonds7

About 4-oxononanoic acid

4-oxononanoic acid (PubChem CID 22433) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-oxononanoic acid.

Molecular Properties

Compound Name4-oxononanoic acid
PubChem CID22433
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-oxononanoic acid
SMILESCCCCCC(=O)CCC(=O)O
InChIInChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyPRDIIROHTWNJDB-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Palmitic Acid
CID 985
Azelaic Acid
CID 2266
Stearic Acid
CID 5281
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Docosanoic Acid
CID 8215
Dodecanedioic Acid
CID 12736

Frequently Asked Questions

What is the IUPAC name of 4-oxononanoic acid?
The IUPAC name of 4-oxononanoic acid (CID 22433) is 4-oxononanoic acid.
What is the SMILES notation for 4-oxononanoic acid?
The canonical SMILES for 4-oxononanoic acid is CCCCCC(=O)CCC(=O)O.
What is the InChIKey of 4-oxononanoic acid?
The InChIKey is PRDIIROHTWNJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12).
What are the key properties of 4-oxononanoic acid?
4-oxononanoic acid has a molecular weight of 172.22 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxononanoic acid is sourced from PubChem (CID 22433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).