methyl 2-acetyl-4-bromopent-4-enoate

C8H11BrO3 — CID 58133052

IUPACmethyl 2-acetyl-4-bromopent-4-enoate
SMILESC=C(Br)CC(C(C)=O)C(=O)OC
InChIInChI=1S/C8H11BrO3/c1-5(9)4-7(6(2)10)8(11)12-3/h7H,1,4H2,2-3H3
InChIKeyJVADTDOSIXDGMP-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-acetyl-4-bromopent-4-enoate

methyl 2-acetyl-4-bromopent-4-enoate (PubChem CID 58133052) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is methyl 2-acetyl-4-bromopent-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-bromopent-4-enoate
PubChem CID58133052
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Namemethyl 2-acetyl-4-bromopent-4-enoate
SMILESC=C(Br)CC(C(C)=O)C(=O)OC
InChIInChI=1S/C8H11BrO3/c1-5(9)4-7(6(2)10)8(11)12-3/h7H,1,4H2,2-3H3
InChIKeyJVADTDOSIXDGMP-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-bromopent-4-enoate?
The IUPAC name of methyl 2-acetyl-4-bromopent-4-enoate (CID 58133052) is methyl 2-acetyl-4-bromopent-4-enoate.
What is the SMILES notation for methyl 2-acetyl-4-bromopent-4-enoate?
The canonical SMILES for methyl 2-acetyl-4-bromopent-4-enoate is C=C(Br)CC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-4-bromopent-4-enoate?
The InChIKey is JVADTDOSIXDGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-5(9)4-7(6(2)10)8(11)12-3/h7H,1,4H2,2-3H3.
What are the key properties of methyl 2-acetyl-4-bromopent-4-enoate?
methyl 2-acetyl-4-bromopent-4-enoate has a molecular weight of 235.08 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-bromopent-4-enoate is sourced from PubChem (CID 58133052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).