dibutyl (Z)-2-bromobut-2-enedioate

C12H19BrO4 — CID 5358835

IUPACdibutyl (Z)-2-bromobut-2-enedioate
SMILESCCCCOC(=O)/C=C(\Br)C(=O)OCCCC
InChIInChI=1S/C12H19BrO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9H,3-8H2,1-2H3/b10-9-
InChIKeyPFIRCBPDYRFHNA-KTKRTIGZSA-N
MW307.18 g/mol
LogP2.95
Rot. Bonds8

About dibutyl (Z)-2-bromobut-2-enedioate

dibutyl (Z)-2-bromobut-2-enedioate (PubChem CID 5358835) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is dibutyl (Z)-2-bromobut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2-bromobut-2-enedioate
PubChem CID5358835
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Namedibutyl (Z)-2-bromobut-2-enedioate
SMILESCCCCOC(=O)/C=C(\Br)C(=O)OCCCC
InChIInChI=1S/C12H19BrO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9H,3-8H2,1-2H3/b10-9-
InChIKeyPFIRCBPDYRFHNA-KTKRTIGZSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.95
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 maleate
CID 5271569
Dibutyl fumarate
CID 5271570
Dimethyl bromofumarate
CID 5271578
dimethyl (E)-2-bromobut-2-enedioate
CID 5271577
Dibutyl but-2-enedioate
CID 7774
2-Bromo-2-butenoic acid ethyl ester
CID 5466635
diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate
CID 5471322
Diethyl 2-bromofumarate
CID 5358833
Ethyl 2-bromobut-2-enoate
CID 534175
a-Bromocrotonic acid ethyl ester
CID 12214940
diethyl (Z)-2,3-dibromobut-2-enedioate
CID 12279931
Ethyl 2-bromosorbate
CID 23250483

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-2-bromobut-2-enedioate?
The IUPAC name of dibutyl (Z)-2-bromobut-2-enedioate (CID 5358835) is dibutyl (Z)-2-bromobut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2-bromobut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2-bromobut-2-enedioate is CCCCOC(=O)/C=C(\Br)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2-bromobut-2-enedioate?
The InChIKey is PFIRCBPDYRFHNA-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H19BrO4/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9H,3-8H2,1-2H3/b10-9-.
What are the key properties of dibutyl (Z)-2-bromobut-2-enedioate?
dibutyl (Z)-2-bromobut-2-enedioate has a molecular weight of 307.18 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2-bromobut-2-enedioate is sourced from PubChem (CID 5358835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).