3-oxononanal;2,2,2-trifluoroacetic acid

C11H17F3O4 — CID 175249299

IUPAC3-oxononanal;2,2,2-trifluoroacetic acid
SMILESCCCCCCC(=O)CC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16O2.C2HF3O2/c1-2-3-4-5-6-9(11)7-8-10;3-2(4,5)1(6)7/h8H,2-7H2,1H3;(H,6,7)
InChIKeyKDPYNDFIGOHMGZ-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.75
Rot. Bonds7

About 3-oxononanal;2,2,2-trifluoroacetic acid

3-oxononanal;2,2,2-trifluoroacetic acid (PubChem CID 175249299) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-oxononanal;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-oxononanal;2,2,2-trifluoroacetic acid
PubChem CID175249299
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name3-oxononanal;2,2,2-trifluoroacetic acid
SMILESCCCCCCC(=O)CC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16O2.C2HF3O2/c1-2-3-4-5-6-9(11)7-8-10;3-2(4,5)1(6)7/h8H,2-7H2,1H3;(H,6,7)
InChIKeyKDPYNDFIGOHMGZ-UHFFFAOYSA-N
XLogP2.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxoheptanal;2,2,2-trifluoroacetic acid
CID 118916726
3-oxononadecanal
CID 87605711
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
disodium;3-oxohexadecanal;sulfite
CID 174494045
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527
pentane;2,2,2-trifluoroacetic acid
CID 161039566
hexanehydrazide;2,2,2-trifluoroacetic acid
CID 161488585
octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
formic acid;henicosane-7,12-dione
CID 175044766
1,1,1-trifluoroundecan-3-one
CID 62620056
dodecan-1-amine;2,2,2-trifluoroacetic acid
CID 71401775

Frequently Asked Questions

What is the IUPAC name of 3-oxononanal;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-oxononanal;2,2,2-trifluoroacetic acid (CID 175249299) is 3-oxononanal;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-oxononanal;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-oxononanal;2,2,2-trifluoroacetic acid is CCCCCCC(=O)CC=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-oxononanal;2,2,2-trifluoroacetic acid?
The InChIKey is KDPYNDFIGOHMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C2HF3O2/c1-2-3-4-5-6-9(11)7-8-10;3-2(4,5)1(6)7/h8H,2-7H2,1H3;(H,6,7).
What are the key properties of 3-oxononanal;2,2,2-trifluoroacetic acid?
3-oxononanal;2,2,2-trifluoroacetic acid has a molecular weight of 270.25 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxononanal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175249299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).