(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate

C24H43F3O7 — CID 90707424

IUPAC(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(OC)C(C)C.CCC(C)(C)C(=O)OCC(=O)OC(C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3O4.C11H22O3/c1-6-12(4,5)11(18)19-7-9(17)20-10(8(2)3)13(14,15)16;1-7-11(4,5)10(12)14-9(13-6)8(2)3/h8,10H,6-7H2,1-5H3;8-9H,7H2,1-6H3
InChIKeyONDUJDHMWUJPTA-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.69
Rot. Bonds11

About (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate

(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate (PubChem CID 90707424) has the molecular formula C24H43F3O7 and a molecular weight of 500.60 g/mol. Its IUPAC name is (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate
PubChem CID90707424
Molecular FormulaC24H43F3O7
Molecular Weight500.60 g/mol
Exact Mass500.30
IUPAC Name(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(OC)C(C)C.CCC(C)(C)C(=O)OCC(=O)OC(C(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3O4.C11H22O3/c1-6-12(4,5)11(18)19-7-9(17)20-10(8(2)3)13(14,15)16;1-7-11(4,5)10(12)14-9(13-6)8(2)3/h8,10H,6-7H2,1-5H3;8-9H,7H2,1-6H3
InChIKeyONDUJDHMWUJPTA-UHFFFAOYSA-N
XLogP5.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate?
The IUPAC name of (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate (CID 90707424) is (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate?
The canonical SMILES for (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(OC)C(C)C.CCC(C)(C)C(=O)OCC(=O)OC(C(C)C)C(F)(F)F.
What is the InChIKey of (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate?
The InChIKey is ONDUJDHMWUJPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4.C11H22O3/c1-6-12(4,5)11(18)19-7-9(17)20-10(8(2)3)13(14,15)16;1-7-11(4,5)10(12)14-9(13-6)8(2)3/h8,10H,6-7H2,1-5H3;8-9H,7H2,1-6H3.
What are the key properties of (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate?
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate has a molecular weight of 500.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoro-3-methylbutan-2-yl)oxyethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 90707424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).