4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid

C11H12F6O7 — CID 88629109

IUPAC4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
SMILESCCC1C(C(=O)O)C(O)(C(F)(F)F)OC(O)(C(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H12F6O7/c1-2-3-4(6(18)19)8(22,10(12,13)14)24-9(23,11(15,16)17)5(3)7(20)21/h3-5,22-23H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyPOATYNBMMDCFPN-UHFFFAOYSA-N
MW370.20 g/mol
LogP0.95
Rot. Bonds3

About 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid

4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid (PubChem CID 88629109) has the molecular formula C11H12F6O7 and a molecular weight of 370.20 g/mol. Its IUPAC name is 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
PubChem CID88629109
Molecular FormulaC11H12F6O7
Molecular Weight370.20 g/mol
Exact Mass370.05
IUPAC Name4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid
SMILESCCC1C(C(=O)O)C(O)(C(F)(F)F)OC(O)(C(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H12F6O7/c1-2-3-4(6(18)19)8(22,10(12,13)14)24-9(23,11(15,16)17)5(3)7(20)21/h3-5,22-23H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyPOATYNBMMDCFPN-UHFFFAOYSA-N
XLogP0.95
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
The IUPAC name of 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid (CID 88629109) is 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid.
What is the SMILES notation for 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
The canonical SMILES for 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid is CCC1C(C(=O)O)C(O)(C(F)(F)F)OC(O)(C(F)(F)F)C1C(=O)O.
What is the InChIKey of 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
The InChIKey is POATYNBMMDCFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O7/c1-2-3-4(6(18)19)8(22,10(12,13)14)24-9(23,11(15,16)17)5(3)7(20)21/h3-5,22-23H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid?
4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid has a molecular weight of 370.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoromethyl)oxane-3,5-dicarboxylic acid is sourced from PubChem (CID 88629109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).