ethyl 3,3-diethoxy-2,2-difluoropropanoate

C9H16F2O4 — CID 138990926

IUPACethyl 3,3-diethoxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C(OCC)OCC
InChIInChI=1S/C9H16F2O4/c1-4-13-7(12)9(10,11)8(14-5-2)15-6-3/h8H,4-6H2,1-3H3
InChIKeyRLNZYDIAJNEKHW-UHFFFAOYSA-N
MW226.22 g/mol
LogP1.58
Rot. Bonds7

About ethyl 3,3-diethoxy-2,2-difluoropropanoate

ethyl 3,3-diethoxy-2,2-difluoropropanoate (PubChem CID 138990926) has the molecular formula C9H16F2O4 and a molecular weight of 226.22 g/mol. Its IUPAC name is ethyl 3,3-diethoxy-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3,3-diethoxy-2,2-difluoropropanoate
PubChem CID138990926
Molecular FormulaC9H16F2O4
Molecular Weight226.22 g/mol
Exact Mass226.10
IUPAC Nameethyl 3,3-diethoxy-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C(OCC)OCC
InChIInChI=1S/C9H16F2O4/c1-4-13-7(12)9(10,11)8(14-5-2)15-6-3/h8H,4-6H2,1-3H3
InChIKeyRLNZYDIAJNEKHW-UHFFFAOYSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 51.58
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 3,3-diethoxypropionate
CID 66389
Ethyl 3,3-diethoxy-2-methylpropanoate
CID 255446
3,3-Diethoxy-4,4,4-trifluorobutanoic acid ethyl ester
CID 18931719
1-[1-(1-Propoxypropoxy)propoxy]propan-1-ol, pentafluoropropionate
CID 91733774
Methyl 3,3-diethoxypropanoate
CID 13561269
3-(1-Ethoxy-ethoxy)-4,4,4-trifluorobutyric acid, ethyl ester
CID 587948
Ethyl 3,3-diethoxy-2-fluoropropanoate
CID 13844046
2-(Ethoxymethoxy)ethyl 3-(1,2-difluoroethoxy)-2,2-dimethylpropanoate
CID 58502647
2-(Ethoxymethoxy)ethyl 2,2-dimethyl-3-(1,2,2,3-tetrafluoropropoxy)propanoate
CID 58502650
1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate
CID 129263932
2,2,2-Trifluoroethyl 3-propoxycarbonyloxypropanoate
CID 130278737
Ethyl 2-(acetyloxymethyl)-3-(fluoromethoxycarbonyloxy)-2-methylpropanoate
CID 140810163

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-diethoxy-2,2-difluoropropanoate?
The IUPAC name of ethyl 3,3-diethoxy-2,2-difluoropropanoate (CID 138990926) is ethyl 3,3-diethoxy-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3,3-diethoxy-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3,3-diethoxy-2,2-difluoropropanoate is CCOC(=O)C(F)(F)C(OCC)OCC.
What is the InChIKey of ethyl 3,3-diethoxy-2,2-difluoropropanoate?
The InChIKey is RLNZYDIAJNEKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O4/c1-4-13-7(12)9(10,11)8(14-5-2)15-6-3/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 3,3-diethoxy-2,2-difluoropropanoate?
ethyl 3,3-diethoxy-2,2-difluoropropanoate has a molecular weight of 226.22 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-diethoxy-2,2-difluoropropanoate is sourced from PubChem (CID 138990926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).