ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate

C10H14F2O4 — CID 106469821

IUPACethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CC(F)F)COCCC1=O
InChIInChI=1S/C10H14F2O4/c1-2-16-9(14)10(5-8(11)12)6-15-4-3-7(10)13/h8H,2-6H2,1H3
InChIKeyBYIMZLYQPHYHCX-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.18
Rot. Bonds4

About ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate

ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate (PubChem CID 106469821) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate
PubChem CID106469821
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Nameethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CC(F)F)COCCC1=O
InChIInChI=1S/C10H14F2O4/c1-2-16-9(14)10(5-8(11)12)6-15-4-3-7(10)13/h8H,2-6H2,1H3
InChIKeyBYIMZLYQPHYHCX-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-methyl-4-oxooxane-3-carboxylate
CID 68819284
Diethyl 5-fluoro-5-methyloxane-3,3-dicarboxylate
CID 177851394
Diethyl 2-n-propyl-2-trifluoroacetylmalonate
CID 15021952
Ethyl 3-fluoro-4-oxooxane-3-carboxylate
CID 67884933
Ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate
CID 155022734
Ethyl 5-ethoxy-2-(2,2,2-trifluoroacetyl)pentanoate
CID 155141076
2,2-Difluoro-3-(5-methoxy-3,5-dioxopentanoyl)oxy-4,4-dimethylpentanoate
CID 172480838
Ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate
CID 65333415
Methyl 3-ethyl-4-fluorooxane-3-carboxylate
CID 84771490
3-Ethyl-4,4-difluorooxane-3-carboxylic acid
CID 84773056
Methyl 4,4-difluoro-3-methyloxane-3-carboxylate
CID 84773057
Methyl 3-ethyl-4,4-difluorooxane-3-carboxylate
CID 84780085

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate (CID 106469821) is ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CC(F)F)COCCC1=O.
What is the InChIKey of ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate?
The InChIKey is BYIMZLYQPHYHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-2-16-9(14)10(5-8(11)12)6-15-4-3-7(10)13/h8H,2-6H2,1H3.
What are the key properties of ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate?
ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate has a molecular weight of 236.21 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).