1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

C9H11F5O5 — CID 156761994

IUPAC1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCCOC(=O)C(O)(C(=O)OC)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O5/c1-3-4-19-6(16)7(17,5(15)18-2)8(10,11)9(12,13)14/h17H,3-4H2,1-2H3
InChIKeyVZMRRZJIOFJHOD-UHFFFAOYSA-N
MW294.17 g/mol
LogP1.04
Rot. Bonds5

About 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156761994) has the molecular formula C9H11F5O5 and a molecular weight of 294.17 g/mol. Its IUPAC name is 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156761994
Molecular FormulaC9H11F5O5
Molecular Weight294.17 g/mol
Exact Mass294.05
IUPAC Name1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCCOC(=O)C(O)(C(=O)OC)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O5/c1-3-4-19-6(16)7(17,5(15)18-2)8(10,11)9(12,13)14/h17H,3-4H2,1-2H3
InChIKeyVZMRRZJIOFJHOD-UHFFFAOYSA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Malonic acid, (1-hydroxy-2,2,2-trifluoro-1-trifluoromethyl)ethyl-, diethyl ester
CID 12677
Butanoic acid, 2-hydroxy-2-(trifluoromethyl)-, ethyl ester
CID 57437841
1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
CID 12504219
ethyl (2R)-2-hydroxy-2-(trifluoromethyl)butanoate
CID 23635695
ethyl (2S)-2-hydroxy-2-(trifluoromethyl)butanoate
CID 96086306
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
CID 134879259
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
CID 134879317
2-(Trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)butanoate
CID 134895356
Butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
CID 15006645
Ethyl 2,4,4,4-tetrafluoro-2,3-dihydroxybutanoate
CID 17866190
2-(2,3,3,3-Tetrafluoro-2-hydroxypropanoyl)oxyethyl 2-methylbutanoate
CID 20826485
Diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 23269079

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156761994) is 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is CCCOC(=O)C(O)(C(=O)OC)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is VZMRRZJIOFJHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O5/c1-3-4-19-6(16)7(17,5(15)18-2)8(10,11)9(12,13)14/h17H,3-4H2,1-2H3.
What are the key properties of 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 294.17 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156761994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).