ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate

C15H26F2O5 — CID 69136594

IUPACethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
SMILESCCCCCOC(C1COC(C)(C)O1)C(F)(F)C(=O)OCC
InChIInChI=1S/C15H26F2O5/c1-5-7-8-9-20-12(11-10-21-14(3,4)22-11)15(16,17)13(18)19-6-2/h11-12H,5-10H2,1-4H3
InChIKeyRZOGINAHPOWVOT-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.91
Rot. Bonds9

About ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate (PubChem CID 69136594) has the molecular formula C15H26F2O5 and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
PubChem CID69136594
Molecular FormulaC15H26F2O5
Molecular Weight324.36 g/mol
Exact Mass324.17
IUPAC Nameethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
SMILESCCCCCOC(C1COC(C)(C)O1)C(F)(F)C(=O)OCC
InChIInChI=1S/C15H26F2O5/c1-5-7-8-9-20-12(11-10-21-14(3,4)22-11)15(16,17)13(18)19-6-2/h11-12H,5-10H2,1-4H3
InChIKeyRZOGINAHPOWVOT-UHFFFAOYSA-N
XLogP2.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate?
The IUPAC name of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate (CID 69136594) is ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate?
The canonical SMILES for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate is CCCCCOC(C1COC(C)(C)O1)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate?
The InChIKey is RZOGINAHPOWVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O5/c1-5-7-8-9-20-12(11-10-21-14(3,4)22-11)15(16,17)13(18)19-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate?
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate has a molecular weight of 324.36 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate is sourced from PubChem (CID 69136594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).