ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate

C10H14F2O4 — CID 65333415

IUPACethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCCOC1
InChIInChI=1S/C10H14F2O4/c1-2-16-9(14)10(11,12)8(13)7-4-3-5-15-6-7/h7H,2-6H2,1H3
InChIKeyCNDSEPWTWOASKH-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate

ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate (PubChem CID 65333415) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate
PubChem CID65333415
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Nameethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCCOC1
InChIInChI=1S/C10H14F2O4/c1-2-16-9(14)10(11,12)8(13)7-4-3-5-15-6-7/h7H,2-6H2,1H3
InChIKeyCNDSEPWTWOASKH-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate (CID 65333415) is ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)C1CCCOC1.
What is the InChIKey of ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate?
The InChIKey is CNDSEPWTWOASKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-2-16-9(14)10(11,12)8(13)7-4-3-5-15-6-7/h7H,2-6H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate?
ethyl 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate 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 2,2-difluoro-3-(oxan-3-yl)-3-oxopropanoate is sourced from PubChem (CID 65333415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).