methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate

C13H21BrO3 — CID 134945427

IUPACmethyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CC(C)C=O)C(=O)OC
InChIInChI=1S/C13H21BrO3/c1-4-5-6-7-12(14)11(13(16)17-3)8-10(2)9-15/h9-10H,4-8H2,1-3H3/b12-11-
InChIKeyPGMHBALTOCJHNJ-QXMHVHEDSA-N
MW305.21 g/mol
LogP3.61
Rot. Bonds8

About methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate

methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate (PubChem CID 134945427) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate
PubChem CID134945427
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Namemethyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CC(C)C=O)C(=O)OC
InChIInChI=1S/C13H21BrO3/c1-4-5-6-7-12(14)11(13(16)17-3)8-10(2)9-15/h9-10H,4-8H2,1-3H3/b12-11-
InChIKeyPGMHBALTOCJHNJ-QXMHVHEDSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate (CID 134945427) is methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate is CCCCC/C(Br)=C(\CC(C)C=O)C(=O)OC.
What is the InChIKey of methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate?
The InChIKey is PGMHBALTOCJHNJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-4-5-6-7-12(14)11(13(16)17-3)8-10(2)9-15/h9-10H,4-8H2,1-3H3/b12-11-.
What are the key properties of methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate?
methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate has a molecular weight of 305.21 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-bromo-2-(2-methyl-3-oxopropyl)oct-2-enoate is sourced from PubChem (CID 134945427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).