1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate

C14H23F3O5 — CID 58957493

IUPAC1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate
SMILESCCC(C)(CC(C)(C(=O)OC)C(F)(F)CF)C(=O)OCCO
InChIInChI=1S/C14H23F3O5/c1-5-12(2,10(19)22-7-6-18)8-13(3,11(20)21-4)14(16,17)9-15/h18H,5-9H2,1-4H3
InChIKeyLCDFDDLTOWHYKL-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.11
Rot. Bonds9

About 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate

1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate (PubChem CID 58957493) has the molecular formula C14H23F3O5 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate
PubChem CID58957493
Molecular FormulaC14H23F3O5
Molecular Weight328.33 g/mol
Exact Mass328.15
IUPAC Name1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate
SMILESCCC(C)(CC(C)(C(=O)OC)C(F)(F)CF)C(=O)OCCO
InChIInChI=1S/C14H23F3O5/c1-5-12(2,10(19)22-7-6-18)8-13(3,11(20)21-4)14(16,17)9-15/h18H,5-9H2,1-4H3
InChIKeyLCDFDDLTOWHYKL-UHFFFAOYSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate (CID 58957493) is 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate is CCC(C)(CC(C)(C(=O)OC)C(F)(F)CF)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate?
The InChIKey is LCDFDDLTOWHYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O5/c1-5-12(2,10(19)22-7-6-18)8-13(3,11(20)21-4)14(16,17)9-15/h18H,5-9H2,1-4H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate?
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate has a molecular weight of 328.33 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-2,4-dimethyl-4-(1,1,2-trifluoroethyl)pentanedioate is sourced from PubChem (CID 58957493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).