1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate

C17H25F3O6 — CID 91544709

IUPAC1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
SMILESCCC(C)(CCCC(C)C(=O)OCC(F)(F)F)C(=O)OC1CCOC1=O
InChIInChI=1S/C17H25F3O6/c1-4-16(3,15(23)26-12-7-9-24-14(12)22)8-5-6-11(2)13(21)25-10-17(18,19)20/h11-12H,4-10H2,1-3H3
InChIKeyURKWTHAWSIMDGN-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.17
Rot. Bonds9

About 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate

1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate (PubChem CID 91544709) has the molecular formula C17H25F3O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate.

Molecular Properties

Compound Name1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
PubChem CID91544709
Molecular FormulaC17H25F3O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Name1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate
SMILESCCC(C)(CCCC(C)C(=O)OCC(F)(F)F)C(=O)OC1CCOC1=O
InChIInChI=1S/C17H25F3O6/c1-4-16(3,15(23)26-12-7-9-24-14(12)22)8-5-6-11(2)13(21)25-10-17(18,19)20/h11-12H,4-10H2,1-3H3
InChIKeyURKWTHAWSIMDGN-UHFFFAOYSA-N
XLogP3.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate with MolForge

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Related Compounds

(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504
(2-oxooxolan-3-yl) 2-(aminomethyl)-2,4,4-trimethylpentanoate
CID 134267853
2-ethyl-2,4,6,6-tetramethyl-7-oxo-4-(2-oxooxolan-3-yl)oxycarbonyl-7-pentoxyheptanoic acid
CID 59893054
(2-oxooxolan-3-yl) 2,3-dimethyl-2-propylpentanoate
CID 163604327
(2-oxooxan-3-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 59502978
(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852
(2-oxooxolan-3-yl) 2-(2,2-dimethylbutanoyloxy)-2-ethylbutanoate
CID 20686246
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131
(2-oxooxolan-3-yl) 2,4-dimethylhexanoate
CID 123150141
(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate
CID 20675697
1,4-dioxan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158325224
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-oxooxolan-3-yl) butanedioate
CID 20776580

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate?
The IUPAC name of 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate (CID 91544709) is 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate.
What is the SMILES notation for 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate?
The canonical SMILES for 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate is CCC(C)(CCCC(C)C(=O)OCC(F)(F)F)C(=O)OC1CCOC1=O.
What is the InChIKey of 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate?
The InChIKey is URKWTHAWSIMDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O6/c1-4-16(3,15(23)26-12-7-9-24-14(12)22)8-5-6-11(2)13(21)25-10-17(18,19)20/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate?
1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate has a molecular weight of 382.38 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-oxooxolan-3-yl) 7-O-(2,2,2-trifluoroethyl) 2-ethyl-2,6-dimethylheptanedioate is sourced from PubChem (CID 91544709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).