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

C12H17F5O5 — CID 156762043

IUPAC1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCCOC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O5/c1-4-5-21-8(18)10(20,9(19)22-6-7(2)3)11(13,14)12(15,16)17/h7,20H,4-6H2,1-3H3
InChIKeyMEOPRKHMRYCBAL-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.07
Rot. Bonds7

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

1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156762043) has the molecular formula C12H17F5O5 and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156762043
Molecular FormulaC12H17F5O5
Molecular Weight336.25 g/mol
Exact Mass336.10
IUPAC Name1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCCCOC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O5/c1-4-5-21-8(18)10(20,9(19)22-6-7(2)3)11(13,14)12(15,16)17/h7,20H,4-6H2,1-3H3
InChIKeyMEOPRKHMRYCBAL-UHFFFAOYSA-N
XLogP2.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.07
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
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
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
CID 134879317
2-(2,3,3,3-Tetrafluoro-2-hydroxypropanoyl)oxyethyl 2-methylbutanoate
CID 20826485
Diethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 23269079
[4,4,4-Trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 2-(hydroxymethyl)-2-methylbutanoate
CID 59217549
2-Ethoxycarbonyl-2-(fluoromethoxy)butanoic acid
CID 88920199
2-Ethyl-2-(1-fluoropropoxy)propanedioic acid
CID 88920200
[2-[4-(Difluoromethyl)-3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
CID 88981377
3-(1-Carboxy-3,3-difluorobutoxy)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89339618
2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 2-methylbutanoate
CID 89381882
[2,2-Dimethyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2,2-dimethylbutanoate
CID 89476515

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156762043) is 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is CCCOC(=O)C(O)(C(=O)OCC(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is MEOPRKHMRYCBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O5/c1-4-5-21-8(18)10(20,9(19)22-6-7(2)3)11(13,14)12(15,16)17/h7,20H,4-6H2,1-3H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 336.25 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 3-O-propyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156762043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).