ethyl (2S)-4,4-diethoxy-2-fluorobutanoate

C10H19FO4 — CID 95970314

IUPACethyl (2S)-4,4-diethoxy-2-fluorobutanoate
SMILESCCOC(=O)[C@@H](F)CC(OCC)OCC
InChIInChI=1S/C10H19FO4/c1-4-13-9(14-5-2)7-8(11)10(12)15-6-3/h8-9H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyXKUOYWPHDDHSKU-QMMMGPOBSA-N
MW222.26 g/mol
LogP1.68
Rot. Bonds8

About ethyl (2S)-4,4-diethoxy-2-fluorobutanoate

ethyl (2S)-4,4-diethoxy-2-fluorobutanoate (PubChem CID 95970314) has the molecular formula C10H19FO4 and a molecular weight of 222.26 g/mol. Its IUPAC name is ethyl (2S)-4,4-diethoxy-2-fluorobutanoate.

Molecular Properties

Compound Nameethyl (2S)-4,4-diethoxy-2-fluorobutanoate
PubChem CID95970314
Molecular FormulaC10H19FO4
Molecular Weight222.26 g/mol
Exact Mass222.13
IUPAC Nameethyl (2S)-4,4-diethoxy-2-fluorobutanoate
SMILESCCOC(=O)[C@@H](F)CC(OCC)OCC
InChIInChI=1S/C10H19FO4/c1-4-13-9(14-5-2)7-8(11)10(12)15-6-3/h8-9H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyXKUOYWPHDDHSKU-QMMMGPOBSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.68
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

Ethylidene dibutyrate
CID 551339
Bis(1-butanoyloxyethyl) butanedioate
CID 44388490
1-Butanoyloxypropyl butanoate
CID 220288
Ethyl 4,4-diethoxy-2,2-difluorobutanoate
CID 71755457
Butanoic acid, butylidene ester
CID 10220224
Ethyl 4,4,4-triethoxybutanoate
CID 13452377
Ethyl 4,4-dimethoxybutanoate
CID 14888283
4,4-Dibutoxybutyric acid
CID 20257791
Bis(1-acetoxyethyl) succinate
CID 73671041
1-Acetoxyethyl acetoxymethyl succinate
CID 73671194
1,4-Bis-(1-acetoxyethoxy)butane
CID 87519780
7-Acetoxy butyric acid ethyl ester
CID 89013474

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4,4-diethoxy-2-fluorobutanoate?
The IUPAC name of ethyl (2S)-4,4-diethoxy-2-fluorobutanoate (CID 95970314) is ethyl (2S)-4,4-diethoxy-2-fluorobutanoate.
What is the SMILES notation for ethyl (2S)-4,4-diethoxy-2-fluorobutanoate?
The canonical SMILES for ethyl (2S)-4,4-diethoxy-2-fluorobutanoate is CCOC(=O)[C@@H](F)CC(OCC)OCC.
What is the InChIKey of ethyl (2S)-4,4-diethoxy-2-fluorobutanoate?
The InChIKey is XKUOYWPHDDHSKU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19FO4/c1-4-13-9(14-5-2)7-8(11)10(12)15-6-3/h8-9H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-4,4-diethoxy-2-fluorobutanoate?
ethyl (2S)-4,4-diethoxy-2-fluorobutanoate has a molecular weight of 222.26 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4,4-diethoxy-2-fluorobutanoate is sourced from PubChem (CID 95970314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).