3-oxoheptanal;2,2,2-trifluoroacetic acid

C9H13F3O4 — CID 118916726

IUPAC3-oxoheptanal;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)CC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12O2.C2HF3O2/c1-2-3-4-7(9)5-6-8;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7)
InChIKeyIFGYTCPNGSGAPC-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.97
Rot. Bonds5

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

3-oxoheptanal;2,2,2-trifluoroacetic acid (PubChem CID 118916726) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is 3-oxoheptanal;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-oxoheptanal;2,2,2-trifluoroacetic acid
PubChem CID118916726
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Name3-oxoheptanal;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)CC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12O2.C2HF3O2/c1-2-3-4-7(9)5-6-8;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7)
InChIKeyIFGYTCPNGSGAPC-UHFFFAOYSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxononanal;2,2,2-trifluoroacetic acid
CID 175249299
3-oxononadecanal
CID 87605711
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
pentane;2,2,2-trifluoroacetic acid
CID 161039566
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 175843961
disodium;3-oxohexadecanal;sulfite
CID 174494045
butan-1-ol;2,2,2-trifluoroacetic acid
CID 87831039
2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
ethylazanide;2,2,2-trifluoroacetic acid
CID 158033320
(E)-non-2-en-5-one
CID 15142787
octan-2-one;2,2,2-trifluoroacetic acid
CID 175096527

Frequently Asked Questions

What is the IUPAC name of 3-oxoheptanal;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-oxoheptanal;2,2,2-trifluoroacetic acid (CID 118916726) is 3-oxoheptanal;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-oxoheptanal;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-oxoheptanal;2,2,2-trifluoroacetic acid is CCCCC(=O)CC=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-oxoheptanal;2,2,2-trifluoroacetic acid?
The InChIKey is IFGYTCPNGSGAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C2HF3O2/c1-2-3-4-7(9)5-6-8;3-2(4,5)1(6)7/h6H,2-5H2,1H3;(H,6,7).
What are the key properties of 3-oxoheptanal;2,2,2-trifluoroacetic acid?
3-oxoheptanal;2,2,2-trifluoroacetic acid has a molecular weight of 242.19 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoheptanal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118916726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).