methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate

C8H11FO3 — CID 157218390

IUPACmethyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate
SMILESC=C(C[C@H](F)C(C)=O)C(=O)OC
InChIInChI=1S/C8H11FO3/c1-5(8(11)12-3)4-7(9)6(2)10/h7H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyASRNRDPFIVBPSQ-ZETCQYMHSA-N
MW174.17 g/mol
LogP1.03
Rot. Bonds4

About methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate

methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate (PubChem CID 157218390) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate
PubChem CID157218390
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Namemethyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate
SMILESC=C(C[C@H](F)C(C)=O)C(=O)OC
InChIInChI=1S/C8H11FO3/c1-5(8(11)12-3)4-7(9)6(2)10/h7H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyASRNRDPFIVBPSQ-ZETCQYMHSA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-fluoro-4-methylidenepentanedioate
CID 78093129
dimethyl (2S)-2-fluoro-4-methylidenepentanedioate
CID 71512643
methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate
CID 10656629
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
CID 88938742
methyl 4-ethyl-2-methylidenehexanoate
CID 126640126
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
hydron;methyl 2-methylidenebutanoate
CID 174760127
3-methoxycarbonylbut-3-enoic acid
CID 4613903
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087
4-O-(methoxymethyl) 1-O-methyl 2-methylidenebutanedioate
CID 23571779
methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate
CID 137404848

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate?
The IUPAC name of methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate (CID 157218390) is methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate.
What is the SMILES notation for methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate?
The canonical SMILES for methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate is C=C(C[C@H](F)C(C)=O)C(=O)OC.
What is the InChIKey of methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate?
The InChIKey is ASRNRDPFIVBPSQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11FO3/c1-5(8(11)12-3)4-7(9)6(2)10/h7H,1,4H2,2-3H3/t7-/m0/s1.
What are the key properties of methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate?
methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate has a molecular weight of 174.17 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate is sourced from PubChem (CID 157218390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).