1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate

C14H17F3O6 — CID 58825977

IUPAC1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC1OCCCC1C1C(=O)OC(=O)C1C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O6/c1-6-8(4-3-5-21-6)10-9(11(18)23-12(10)19)7(2)22-13(20)14(15,16)17/h6-10H,3-5H2,1-2H3
InChIKeyHSRHZKDYHFPOCJ-UHFFFAOYSA-N
MW338.28 g/mol
LogP1.61
Rot. Bonds3

About 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate

1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 58825977) has the molecular formula C14H17F3O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID58825977
Molecular FormulaC14H17F3O6
Molecular Weight338.28 g/mol
Exact Mass338.10
IUPAC Name1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC1OCCCC1C1C(=O)OC(=O)C1C(C)OC(=O)C(F)(F)F
InChIInChI=1S/C14H17F3O6/c1-6-8(4-3-5-21-6)10-9(11(18)23-12(10)19)7(2)22-13(20)14(15,16)17/h6-10H,3-5H2,1-2H3
InChIKeyHSRHZKDYHFPOCJ-UHFFFAOYSA-N
XLogP1.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate (CID 58825977) is 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate is CC1OCCCC1C1C(=O)OC(=O)C1C(C)OC(=O)C(F)(F)F.
What is the InChIKey of 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is HSRHZKDYHFPOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O6/c1-6-8(4-3-5-21-6)10-9(11(18)23-12(10)19)7(2)22-13(20)14(15,16)17/h6-10H,3-5H2,1-2H3.
What are the key properties of 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate?
1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 338.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyloxan-3-yl)-2,5-dioxooxolan-3-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 58825977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).