dipropyl (E)-2,3-dibromobut-2-enedioate

C10H14Br2O4 — CID 10882856

IUPACdipropyl (E)-2,3-dibromobut-2-enedioate
SMILESCCCOC(=O)/C(Br)=C(\Br)C(=O)OCCC
InChIInChI=1S/C10H14Br2O4/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h3-6H2,1-2H3/b8-7+
InChIKeySKAPUTPQTPARQD-BQYQJAHWSA-N
MW358.03 g/mol
LogP2.89
Rot. Bonds6

About dipropyl (E)-2,3-dibromobut-2-enedioate

dipropyl (E)-2,3-dibromobut-2-enedioate (PubChem CID 10882856) has the molecular formula C10H14Br2O4 and a molecular weight of 358.03 g/mol. Its IUPAC name is dipropyl (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namedipropyl (E)-2,3-dibromobut-2-enedioate
PubChem CID10882856
Molecular FormulaC10H14Br2O4
Molecular Weight358.03 g/mol
Exact Mass355.93
IUPAC Namedipropyl (E)-2,3-dibromobut-2-enedioate
SMILESCCCOC(=O)/C(Br)=C(\Br)C(=O)OCCC
InChIInChI=1S/C10H14Br2O4/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h3-6H2,1-2H3/b8-7+
InChIKeySKAPUTPQTPARQD-BQYQJAHWSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 52.89
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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Related Compounds

3,4-Dibromo-2(5H)-furanone
CID 154638
Dimethyl trans-2,3-Dibromobutenedioate
CID 11087957
2-Bromo-2-butenoic acid ethyl ester
CID 5466635
(Z)-2,3-Dibromo-2-butenedioic acid dimethyl ester
CID 14937089
Diethyl 2-bromofumarate
CID 5358833
dibutyl (Z)-2-bromobut-2-enedioate
CID 5358835
bis(2-methoxy-2-oxoethyl) (E)-2,3-dibromobut-2-enedioate
CID 10993453
Ethyl 2-bromobut-2-enoate
CID 534175
a-Bromocrotonic acid ethyl ester
CID 12214940
diethyl (Z)-2,3-dibromobut-2-enedioate
CID 12279931
Dimethyl 2,3-dibromobut-2-enedioate
CID 71383936
dibutyl (Z)-2-bromo-3-fluorobut-2-enedioate
CID 170343691

Frequently Asked Questions

What is the IUPAC name of dipropyl (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of dipropyl (E)-2,3-dibromobut-2-enedioate (CID 10882856) is dipropyl (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for dipropyl (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for dipropyl (E)-2,3-dibromobut-2-enedioate is CCCOC(=O)/C(Br)=C(\Br)C(=O)OCCC.
What is the InChIKey of dipropyl (E)-2,3-dibromobut-2-enedioate?
The InChIKey is SKAPUTPQTPARQD-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14Br2O4/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h3-6H2,1-2H3/b8-7+.
What are the key properties of dipropyl (E)-2,3-dibromobut-2-enedioate?
dipropyl (E)-2,3-dibromobut-2-enedioate has a molecular weight of 358.03 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 10882856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).