4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate

C12H16BrF3O4 — CID 91698626

IUPAC4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C12H16BrF3O4/c1-8(2)5-6-19-10(17)3-4-11(18)20-9(7-13)12(14,15)16/h5,9H,3-4,6-7H2,1-2H3
InChIKeyBKGAOIMVEOTFFV-UHFFFAOYSA-N
MW361.15 g/mol
LogP3.14
Rot. Bonds7

About 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate

4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91698626) has the molecular formula C12H16BrF3O4 and a molecular weight of 361.15 g/mol. Its IUPAC name is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91698626
Molecular FormulaC12H16BrF3O4
Molecular Weight361.15 g/mol
Exact Mass360.02
IUPAC Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OC(CBr)C(F)(F)F
InChIInChI=1S/C12H16BrF3O4/c1-8(2)5-6-19-10(17)3-4-11(18)20-9(7-13)12(14,15)16/h5,9H,3-4,6-7H2,1-2H3
InChIKeyBKGAOIMVEOTFFV-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 91694916
CID 91694916
CID 91695323
CID 91695323
CID 91734925
CID 91734925

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate (CID 91698626) is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OC(CBr)C(F)(F)F.
What is the InChIKey of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is BKGAOIMVEOTFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3O4/c1-8(2)5-6-19-10(17)3-4-11(18)20-9(7-13)12(14,15)16/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 361.15 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91698626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).