methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate

C9H13F3O4 — CID 84801585

IUPACmethyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)COCCC1O
InChIInChI=1S/C9H13F3O4/c1-15-7(14)8(4-9(10,11)12)5-16-3-2-6(8)13/h6,13H,2-5H2,1H3
InChIKeyDAPMJNKQVSPEHA-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.88
Rot. Bonds2

About methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate

methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate (PubChem CID 84801585) has the molecular formula C9H13F3O4 and a molecular weight of 242.19 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
PubChem CID84801585
Molecular FormulaC9H13F3O4
Molecular Weight242.19 g/mol
Exact Mass242.08
IUPAC Namemethyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)COCCC1O
InChIInChI=1S/C9H13F3O4/c1-15-7(14)8(4-9(10,11)12)5-16-3-2-6(8)13/h6,13H,2-5H2,1H3
InChIKeyDAPMJNKQVSPEHA-UHFFFAOYSA-N
XLogP0.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Ethyloxane-3-carboxylic acid
CID 63013275
2,2-Difluoro-2-(4-methoxyoxan-4-yl)acetic acid
CID 136575791
(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one
CID 131041882
3-ethoxycarbonyl-3-fluoro-4-hydroxytetrahydro-4H-pyran
CID 19783098
3-(2-Ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid
CID 58413447
2-(Trifluoromethyl)oxane-3-carboxylic acid
CID 118872018
Ethane;6-(trifluoromethyl)oxane-3-carboxylic acid
CID 156872212
2,2,4-Trimethyl-4-(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl)oxycarbonylhexanoic acid
CID 158160244
(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
CID 131067436
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
Ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
Ethyl 2,2-difluoro-3-hydroxy-3-(oxolan-3-yl)propanoate
CID 62396973

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate (CID 84801585) is methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate is COC(=O)C1(CC(F)(F)F)COCCC1O.
What is the InChIKey of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
The InChIKey is DAPMJNKQVSPEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O4/c1-15-7(14)8(4-9(10,11)12)5-16-3-2-6(8)13/h6,13H,2-5H2,1H3.
What are the key properties of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate?
methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate has a molecular weight of 242.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate is sourced from PubChem (CID 84801585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).