bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate

C12H18BrFO4 — CID 170343694

IUPACbis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate
SMILESCC(C)COC(=O)/C(F)=C(/Br)C(=O)OCC(C)C
InChIInChI=1S/C12H18BrFO4/c1-7(2)5-17-11(15)9(13)10(14)12(16)18-6-8(3)4/h7-8H,5-6H2,1-4H3/b10-9-
InChIKeyNHSUHBGKSFLBSH-KTKRTIGZSA-N
MW325.17 g/mol
LogP2.96
Rot. Bonds6

About bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate

bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate (PubChem CID 170343694) has the molecular formula C12H18BrFO4 and a molecular weight of 325.17 g/mol. Its IUPAC name is bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate
PubChem CID170343694
Molecular FormulaC12H18BrFO4
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC Namebis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate
SMILESCC(C)COC(=O)/C(F)=C(/Br)C(=O)OCC(C)C
InChIInChI=1S/C12H18BrFO4/c1-7(2)5-17-11(15)9(13)10(14)12(16)18-6-8(3)4/h7-8H,5-6H2,1-4H3/b10-9-
InChIKeyNHSUHBGKSFLBSH-KTKRTIGZSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate?
The IUPAC name of bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate (CID 170343694) is bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate.
What is the SMILES notation for bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate?
The canonical SMILES for bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate is CC(C)COC(=O)/C(F)=C(/Br)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate?
The InChIKey is NHSUHBGKSFLBSH-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18BrFO4/c1-7(2)5-17-11(15)9(13)10(14)12(16)18-6-8(3)4/h7-8H,5-6H2,1-4H3/b10-9-.
What are the key properties of bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate?
bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate has a molecular weight of 325.17 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate is sourced from PubChem (CID 170343694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).