1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate

C30H55F3O8 — CID 91049301

IUPAC1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC(C)(C)C.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C12H24O3.C9H15F3O2.C9H16O3/c1-8-12(6,7)10(13)14-9(2)15-11(3,4)5;1-4-8(2,3)7(13)14-6-5-9(10,11)12;1-4-9(2,3)8(10)12-6-7-5-11-7/h9H,8H2,1-7H3;4-6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyIVXUQFAXSFXCEO-UHFFFAOYSA-N
MW600.76 g/mol
LogP7.41
Rot. Bonds12

About 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate

1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate (PubChem CID 91049301) has the molecular formula C30H55F3O8 and a molecular weight of 600.76 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate
PubChem CID91049301
Molecular FormulaC30H55F3O8
Molecular Weight600.76 g/mol
Exact Mass600.38
IUPAC Name1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)OC(C)(C)C.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C12H24O3.C9H15F3O2.C9H16O3/c1-8-12(6,7)10(13)14-9(2)15-11(3,4)5;1-4-8(2,3)7(13)14-6-5-9(10,11)12;1-4-9(2,3)8(10)12-6-7-5-11-7/h9H,8H2,1-7H3;4-6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyIVXUQFAXSFXCEO-UHFFFAOYSA-N
XLogP7.41
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
2-(oxiran-2-ylmethoxy)ethyl 2,2-dimethylbutanoate
CID 21349115
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)
CID 157414291
1-O-(oxiran-2-ylmethyl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 122605121
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
1-O-(oxiran-2-ylmethyl) 5-O-(1,1,2,2,2-pentafluoroethyl) 4-ethyl-2,2-dimethylpentanedioate
CID 59097402
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate (CID 91049301) is 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)OC(C)(C)C.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCC(F)(F)F.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate?
The InChIKey is IVXUQFAXSFXCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3.C9H15F3O2.C9H16O3/c1-8-12(6,7)10(13)14-9(2)15-11(3,4)5;1-4-8(2,3)7(13)14-6-5-9(10,11)12;1-4-9(2,3)8(10)12-6-7-5-11-7/h9H,8H2,1-7H3;4-6H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate?
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate has a molecular weight of 600.76 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91049301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).