ethyl 2-fluoro-4,4-dimethoxybutanoate

C8H15FO4 — CID 134163160

IUPACethyl 2-fluoro-4,4-dimethoxybutanoate
SMILESCCOC(=O)C(F)CC(OC)OC
InChIInChI=1S/C8H15FO4/c1-4-13-8(10)6(9)5-7(11-2)12-3/h6-7H,4-5H2,1-3H3
InChIKeyGZZXBSOKRHUWGY-UHFFFAOYSA-N
MW194.20 g/mol
LogP0.90
Rot. Bonds6

About ethyl 2-fluoro-4,4-dimethoxybutanoate

ethyl 2-fluoro-4,4-dimethoxybutanoate (PubChem CID 134163160) has the molecular formula C8H15FO4 and a molecular weight of 194.20 g/mol. Its IUPAC name is ethyl 2-fluoro-4,4-dimethoxybutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4,4-dimethoxybutanoate
PubChem CID134163160
Molecular FormulaC8H15FO4
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Nameethyl 2-fluoro-4,4-dimethoxybutanoate
SMILESCCOC(=O)C(F)CC(OC)OC
InChIInChI=1S/C8H15FO4/c1-4-13-8(10)6(9)5-7(11-2)12-3/h6-7H,4-5H2,1-3H3
InChIKeyGZZXBSOKRHUWGY-UHFFFAOYSA-N
XLogP0.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4,4-diethoxy-2-fluorobutanoate
CID 95970314
ethyl 2,4,4-trifluorobutanoate
CID 142778166
ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
CID 102183126
ethyl (2R,4S)-2-fluoro-4-hydroxypentanoate
CID 102183129
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
CID 24795324
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R)-2-fluoroheptanoate
CID 102068873
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl 2-methoxybutanoate
CID 59767959
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl (3R)-3-ethoxy-3-methoxypropanoate
CID 129409053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4,4-dimethoxybutanoate?
The IUPAC name of ethyl 2-fluoro-4,4-dimethoxybutanoate (CID 134163160) is ethyl 2-fluoro-4,4-dimethoxybutanoate.
What is the SMILES notation for ethyl 2-fluoro-4,4-dimethoxybutanoate?
The canonical SMILES for ethyl 2-fluoro-4,4-dimethoxybutanoate is CCOC(=O)C(F)CC(OC)OC.
What is the InChIKey of ethyl 2-fluoro-4,4-dimethoxybutanoate?
The InChIKey is GZZXBSOKRHUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO4/c1-4-13-8(10)6(9)5-7(11-2)12-3/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-fluoro-4,4-dimethoxybutanoate?
ethyl 2-fluoro-4,4-dimethoxybutanoate has a molecular weight of 194.20 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4,4-dimethoxybutanoate is sourced from PubChem (CID 134163160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).