propyl 4-fluoro-3-oxohexanoate

C9H15FO3 — CID 18504197

IUPACpropyl 4-fluoro-3-oxohexanoate
SMILESCCCOC(=O)CC(=O)C(F)CC
InChIInChI=1S/C9H15FO3/c1-3-5-13-9(12)6-8(11)7(10)4-2/h7H,3-6H2,1-2H3
InChIKeyQSBMUZCSUVFUDP-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.65
Rot. Bonds6

About propyl 4-fluoro-3-oxohexanoate

propyl 4-fluoro-3-oxohexanoate (PubChem CID 18504197) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is propyl 4-fluoro-3-oxohexanoate.

Molecular Properties

Compound Namepropyl 4-fluoro-3-oxohexanoate
PubChem CID18504197
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Namepropyl 4-fluoro-3-oxohexanoate
SMILESCCCOC(=O)CC(=O)C(F)CC
InChIInChI=1S/C9H15FO3/c1-3-5-13-9(12)6-8(11)7(10)4-2/h7H,3-6H2,1-2H3
InChIKeyQSBMUZCSUVFUDP-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(4-(4,6-dioxo-6-propoxyhexan-3-yl)peroxy-3-oxohexanoate);titanium(4+)
CID 175773984
propyl 2-bromo-5-(4,4-difluoro-3-oxobutanoyl)oxy-4-fluoro-3-oxopentanoate
CID 170139987
3-oxo-3-propoxypropanoate
CID 71358122
2-(2-propoxyethoxy)ethyl 4-methyl-3-oxopentanoate
CID 141473312
propyl 2-fluoroacetate
CID 24957
butane;3-oxo-3-propoxypropanoate
CID 22486022
lithium 3-oxo-3-propoxypropanoate
CID 87491607
hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
propyl 3-hydroxypropanoate
CID 12778693
CID 118525431
CID 118525431
propyl 3-aminobutanoate
CID 43247954
propyl 2-bromo-2-fluoroacetate
CID 134352619

Frequently Asked Questions

What is the IUPAC name of propyl 4-fluoro-3-oxohexanoate?
The IUPAC name of propyl 4-fluoro-3-oxohexanoate (CID 18504197) is propyl 4-fluoro-3-oxohexanoate.
What is the SMILES notation for propyl 4-fluoro-3-oxohexanoate?
The canonical SMILES for propyl 4-fluoro-3-oxohexanoate is CCCOC(=O)CC(=O)C(F)CC.
What is the InChIKey of propyl 4-fluoro-3-oxohexanoate?
The InChIKey is QSBMUZCSUVFUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3/c1-3-5-13-9(12)6-8(11)7(10)4-2/h7H,3-6H2,1-2H3.
What are the key properties of propyl 4-fluoro-3-oxohexanoate?
propyl 4-fluoro-3-oxohexanoate has a molecular weight of 190.21 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-fluoro-3-oxohexanoate is sourced from PubChem (CID 18504197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).