methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate

C9H12F2O4 — CID 10656629

IUPACmethyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate
SMILESC=C(C[C@H](OC(C)=O)C(F)F)C(=O)OC
InChIInChI=1S/C9H12F2O4/c1-5(9(13)14-3)4-7(8(10)11)15-6(2)12/h7-8H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyQCMMMCAHPTWGDR-ZETCQYMHSA-N
MW222.19 g/mol
LogP1.30
Rot. Bonds5

About methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate

methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate (PubChem CID 10656629) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate
PubChem CID10656629
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namemethyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate
SMILESC=C(C[C@H](OC(C)=O)C(F)F)C(=O)OC
InChIInChI=1S/C9H12F2O4/c1-5(9(13)14-3)4-7(8(10)11)15-6(2)12/h7-8H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyQCMMMCAHPTWGDR-ZETCQYMHSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-fluoro-2-methylidene-5-oxohexanoate
CID 157218390
dimethyl 2-fluoro-4-methylidenepentanedioate
CID 78093129
dimethyl (2S)-2-fluoro-4-methylidenepentanedioate
CID 71512643
dimethyl (2R)-2-hydroxy-4-methylidenepentanedioate
CID 88938742
methyl 4-ethyl-2-methylidenehexanoate
CID 126640126
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
hydron;methyl 2-methylidenebutanoate
CID 174760127
3-methoxycarbonylbut-3-enoic acid
CID 4613903
methyl 4-hydroxy-2-methylidene-5-prop-2-enoyloxyhexanoate
CID 174534571
methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate
CID 137404848
methyl (E)-3-acetyloxy-4-methyl-2-methylidenehex-4-enoate
CID 101370996

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate?
The IUPAC name of methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate (CID 10656629) is methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate.
What is the SMILES notation for methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate?
The canonical SMILES for methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate is C=C(C[C@H](OC(C)=O)C(F)F)C(=O)OC.
What is the InChIKey of methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate?
The InChIKey is QCMMMCAHPTWGDR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-5(9(13)14-3)4-7(8(10)11)15-6(2)12/h7-8H,1,4H2,2-3H3/t7-/m0/s1.
What are the key properties of methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate?
methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate has a molecular weight of 222.19 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetyloxy-5,5-difluoro-2-methylidenepentanoate is sourced from PubChem (CID 10656629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).