methyl 4-bromohexa-2,4-dienoate

C7H9BrO2 — CID 71325947

IUPACmethyl 4-bromohexa-2,4-dienoate
SMILESCC=C(Br)C=CC(=O)OC
InChIInChI=1S/C7H9BrO2/c1-3-6(8)4-5-7(9)10-2/h3-5H,1-2H3
InChIKeyLAIOCYYNVQBLDG-UHFFFAOYSA-N
MW205.05 g/mol
LogP2.01
Rot. Bonds2

About methyl 4-bromohexa-2,4-dienoate

methyl 4-bromohexa-2,4-dienoate (PubChem CID 71325947) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is methyl 4-bromohexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-bromohexa-2,4-dienoate
PubChem CID71325947
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Namemethyl 4-bromohexa-2,4-dienoate
SMILESCC=C(Br)C=CC(=O)OC
InChIInChI=1S/C7H9BrO2/c1-3-6(8)4-5-7(9)10-2/h3-5H,1-2H3
InChIKeyLAIOCYYNVQBLDG-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

CID 160615105
CID 160615105
methyl (2E,4E,6E)-4,6-dimethylocta-2,4,6-trienoate
CID 135011954
dimethyl (2E,4E)-4-bromo-6-methyliminohepta-2,4-dienedioate
CID 143320891
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl but-2-enoate;hydrochloride
CID 174681562
methanol;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 174783551
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
2-chloroprop-2-enyl 4-bromohexa-2,4-dienoate
CID 71325950
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate
CID 89224166
ethene;(Z)-4-methoxy-4-oxobut-2-enoic acid
CID 87864745

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromohexa-2,4-dienoate?
The IUPAC name of methyl 4-bromohexa-2,4-dienoate (CID 71325947) is methyl 4-bromohexa-2,4-dienoate.
What is the SMILES notation for methyl 4-bromohexa-2,4-dienoate?
The canonical SMILES for methyl 4-bromohexa-2,4-dienoate is CC=C(Br)C=CC(=O)OC.
What is the InChIKey of methyl 4-bromohexa-2,4-dienoate?
The InChIKey is LAIOCYYNVQBLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-3-6(8)4-5-7(9)10-2/h3-5H,1-2H3.
What are the key properties of methyl 4-bromohexa-2,4-dienoate?
methyl 4-bromohexa-2,4-dienoate has a molecular weight of 205.05 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromohexa-2,4-dienoate is sourced from PubChem (CID 71325947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).