9-oxononanoate

C9H15O3- — CID 21270557

IUPAC9-oxononanoate
SMILESO=CCCCCCCCC(=O)[O-]
InChIInChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1
InChIKeyWLGDDELKYAWBBL-UHFFFAOYSA-M
MW171.22 g/mol
LogP0.67
Rot. Bonds8

About 9-oxononanoate

9-oxononanoate (PubChem CID 21270557) has the molecular formula C9H15O3- and a molecular weight of 171.22 g/mol. Its IUPAC name is 9-oxononanoate.

Molecular Properties

Compound Name9-oxononanoate
PubChem CID21270557
Molecular FormulaC9H15O3-
Molecular Weight171.22 g/mol
Exact Mass171.10
IUPAC Name9-oxononanoate
SMILESO=CCCCCCCCC(=O)[O-]
InChIInChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1
InChIKeyWLGDDELKYAWBBL-UHFFFAOYSA-M
XLogP0.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper bis(6-oxohexanoate)
CID 88811227
tridecanedioate
CID 6994474
4,5-dioxoheptadecanedial
CID 172835159
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
dibismuth;tris(nonanedioate)
CID 173224370
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
17-oxoheptadecanamide
CID 54112129
12-oxododecanamide
CID 54019408

Frequently Asked Questions

What is the IUPAC name of 9-oxononanoate?
The IUPAC name of 9-oxononanoate (CID 21270557) is 9-oxononanoate.
What is the SMILES notation for 9-oxononanoate?
The canonical SMILES for 9-oxononanoate is O=CCCCCCCCC(=O)[O-].
What is the InChIKey of 9-oxononanoate?
The InChIKey is WLGDDELKYAWBBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1.
What are the key properties of 9-oxononanoate?
9-oxononanoate has a molecular weight of 171.22 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxononanoate is sourced from PubChem (CID 21270557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).