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

C10H13F5O5 — CID 156762086

IUPAC1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCOC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O5/c1-5(2)4-20-7(17)8(18,6(16)19-3)9(11,12)10(13,14)15/h5,18H,4H2,1-3H3
InChIKeyYIVAIOHQUAHTEL-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.29
Rot. Bonds5

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

1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156762086) has the molecular formula C10H13F5O5 and a molecular weight of 308.20 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156762086
Molecular FormulaC10H13F5O5
Molecular Weight308.20 g/mol
Exact Mass308.07
IUPAC Name1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCOC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O5/c1-5(2)4-20-7(17)8(18,6(16)19-3)9(11,12)10(13,14)15/h5,18H,4H2,1-3H3
InChIKeyYIVAIOHQUAHTEL-UHFFFAOYSA-N
XLogP1.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.29
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
Ethyl 2-hydroxy-3-methyl-2-(trifluoromethyl)butanoate
CID 83411463
Ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
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 (2S,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477355
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
CID 134879259
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
CID 134879317
Butyl 4,4,4-trifluoro-2-hydroxy-2-methylbutanoate
CID 15006645
2-(2,3,3,3-Tetrafluoro-2-hydroxypropanoyl)oxyethyl 2-methylbutanoate
CID 20826485
Diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 23269079
3-Methylbutyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 58312192
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2-methylbutanoyloxy)propanedioate
CID 58445648

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156762086) is 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is COC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is YIVAIOHQUAHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O5/c1-5(2)4-20-7(17)8(18,6(16)19-3)9(11,12)10(13,14)15/h5,18H,4H2,1-3H3.
What are the key properties of 1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
1-O-methyl 3-O-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 308.20 g/mol, XLogP of 1.29, 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-(2-methylpropyl) 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156762086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).