ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate

C9H17FO3 — CID 145095844

IUPACethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
SMILESCC.COC(=O)CC(C)C(=O)CF
InChIInChI=1S/C7H11FO3.C2H6/c1-5(6(9)4-8)3-7(10)11-2;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyVZYYCKNWNNICPJ-UHFFFAOYSA-N
MW192.23 g/mol
LogP1.75
Rot. Bonds4

About ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate

ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate (PubChem CID 145095844) has the molecular formula C9H17FO3 and a molecular weight of 192.23 g/mol. Its IUPAC name is ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate.

Molecular Properties

Compound Nameethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
PubChem CID145095844
Molecular FormulaC9H17FO3
Molecular Weight192.23 g/mol
Exact Mass192.12
IUPAC Nameethane;methyl 5-fluoro-3-methyl-4-oxopentanoate
SMILESCC.COC(=O)CC(C)C(=O)CF
InChIInChI=1S/C7H11FO3.C2H6/c1-5(6(9)4-8)3-7(10)11-2;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyVZYYCKNWNNICPJ-UHFFFAOYSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3,4-dimethylpentanoate
CID 554058
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000
methyl 3-methyl-4-oxoundecanoate
CID 13301938
azane;methyl 3-methylbutanoate;hydrochloride
CID 175434492
N-methoxy-N-methylacetamide;methyl (3S)-6-[methoxy(methyl)amino]-3-methyl-4,6-dioxohexanoate
CID 159490113
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-bromo-3-fluoropropanoate
CID 57075525
methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate
CID 97019409

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate?
The IUPAC name of ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate (CID 145095844) is ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate.
What is the SMILES notation for ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate?
The canonical SMILES for ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate is CC.COC(=O)CC(C)C(=O)CF.
What is the InChIKey of ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate?
The InChIKey is VZYYCKNWNNICPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3.C2H6/c1-5(6(9)4-8)3-7(10)11-2;1-2/h5H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate?
ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate has a molecular weight of 192.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-fluoro-3-methyl-4-oxopentanoate is sourced from PubChem (CID 145095844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).