bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate

C18H31F3O4 — CID 22241842

IUPACbis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate
SMILESCC(C(=O)OCC(C)(C)C)C(CCC(F)(F)F)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H31F3O4/c1-12(14(22)24-10-16(2,3)4)13(8-9-18(19,20)21)15(23)25-11-17(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeyXEVVNDDNMSPHLP-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.76
Rot. Bonds7

About bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate

bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate (PubChem CID 22241842) has the molecular formula C18H31F3O4 and a molecular weight of 368.44 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate
PubChem CID22241842
Molecular FormulaC18H31F3O4
Molecular Weight368.44 g/mol
Exact Mass368.22
IUPAC Namebis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate
SMILESCC(C(=O)OCC(C)(C)C)C(CCC(F)(F)F)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H31F3O4/c1-12(14(22)24-10-16(2,3)4)13(8-9-18(19,20)21)15(23)25-11-17(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeyXEVVNDDNMSPHLP-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate (CID 22241842) is bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate is CC(C(=O)OCC(C)(C)C)C(CCC(F)(F)F)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate?
The InChIKey is XEVVNDDNMSPHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O4/c1-12(14(22)24-10-16(2,3)4)13(8-9-18(19,20)21)15(23)25-11-17(5,6)7/h12-13H,8-11H2,1-7H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate?
bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate has a molecular weight of 368.44 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-methyl-3-(3,3,3-trifluoropropyl)butanedioate is sourced from PubChem (CID 22241842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).