dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate

C8H8Br2O4 — CID 10019369

IUPACdimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate
SMILESCOC(=O)/C=C(Br)\C(Br)=C/C(=O)OC
InChIInChI=1S/C8H8Br2O4/c1-13-7(11)3-5(9)6(10)4-8(12)14-2/h3-4H,1-2H3/b5-3+,6-4+
InChIKeyKLUUKVLZFASUJB-GGWOSOGESA-N
MW327.96 g/mol
LogP1.89
Rot. Bonds3

About dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate

dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate (PubChem CID 10019369) has the molecular formula C8H8Br2O4 and a molecular weight of 327.96 g/mol. Its IUPAC name is dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate
PubChem CID10019369
Molecular FormulaC8H8Br2O4
Molecular Weight327.96 g/mol
Exact Mass325.88
IUPAC Namedimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate
SMILESCOC(=O)/C=C(Br)\C(Br)=C/C(=O)OC
InChIInChI=1S/C8H8Br2O4/c1-13-7(11)3-5(9)6(10)4-8(12)14-2/h3-4H,1-2H3/b5-3+,6-4+
InChIKeyKLUUKVLZFASUJB-GGWOSOGESA-N
XLogP1.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.96
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate
CID 5471322
dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate
CID 15415433
Diethyl 4,5-dibromoocta-2,4,6-trienedioate
CID 399570
methyl (2E,4Z)-4-bromohexa-2,4-dienoate
CID 13368049
Methyl 4-bromohexa-2,4-dienoate
CID 71325947
2,3-Dibromo-6-methoxy-6-oxohexa-2,4-dienoate
CID 71420029
dimethyl (2Z,4E,6Z)-2,7-dibromoocta-2,4,6-trienedioate
CID 101538051
diethyl (2Z,4Z)-2,5-dibromohexa-2,4-dienedioate
CID 134105484
methyl (2E)-4-bromohexa-2,4-dienoate
CID 177697494

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate?
The IUPAC name of dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate (CID 10019369) is dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate.
What is the SMILES notation for dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate?
The canonical SMILES for dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate is COC(=O)/C=C(Br)\C(Br)=C/C(=O)OC.
What is the InChIKey of dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate?
The InChIKey is KLUUKVLZFASUJB-GGWOSOGESA-N. The full InChI is InChI=1S/C8H8Br2O4/c1-13-7(11)3-5(9)6(10)4-8(12)14-2/h3-4H,1-2H3/b5-3+,6-4+.
What are the key properties of dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate?
dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate has a molecular weight of 327.96 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,4E)-3,4-dibromohexa-2,4-dienedioate is sourced from PubChem (CID 10019369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).