dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate

C12H18BrFO4 — CID 170343691

IUPACdibutyl (Z)-2-bromo-3-fluorobut-2-enedioate
SMILESCCCCOC(=O)/C(F)=C(/Br)C(=O)OCCCC
InChIInChI=1S/C12H18BrFO4/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h3-8H2,1-2H3/b10-9-
InChIKeyGXYRNSLLKLXOQN-KTKRTIGZSA-N
MW325.17 g/mol
LogP3.25
Rot. Bonds8

About dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate

dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate (PubChem CID 170343691) has the molecular formula C12H18BrFO4 and a molecular weight of 325.17 g/mol. Its IUPAC name is dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-bromo-3-fluorobut-2-enedioate
PubChem CID170343691
Molecular FormulaC12H18BrFO4
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC Namedibutyl (Z)-2-bromo-3-fluorobut-2-enedioate
SMILESCCCCOC(=O)/C(F)=C(/Br)C(=O)OCCCC
InChIInChI=1S/C12H18BrFO4/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h3-8H2,1-2H3/b10-9-
InChIKeyGXYRNSLLKLXOQN-KTKRTIGZSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl (Z)-2-bromobut-2-enedioate
CID 5358835
diethyl (Z)-2,3-dibromobut-2-enedioate
CID 12279931
bis(2-methylpropyl) (Z)-2-bromo-3-fluorobut-2-enedioate
CID 170343694
dibutyl (Z)-2,3-difluorobut-2-enedioate
CID 170343724
e-alpha,beta-Dibromo-but-2-enedioic acid diethyl ester
CID 12279932
butyl (Z)-4-bromo-2,3-difluorobut-2-enoate
CID 23234097
dipropyl (E)-2,3-dibromobut-2-enedioate
CID 10882856
Dibutyl 2-bromobut-2-enedioate
CID 323404
Diethyl 2,3-dibromobut-2-enedioate
CID 85437372
dipentyl (Z)-2-bromobut-2-enedioate
CID 87640915
dibutyl (E)-2-bromobut-2-enedioate
CID 87924543
dipentyl (E)-2-bromobut-2-enedioate
CID 87924562

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate (CID 170343691) is dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate is CCCCOC(=O)/C(F)=C(/Br)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate?
The InChIKey is GXYRNSLLKLXOQN-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18BrFO4/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h3-8H2,1-2H3/b10-9-.
What are the key properties of dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate?
dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate has a molecular weight of 325.17 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate is sourced from PubChem (CID 170343691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).