ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate

C13H21BrO3 — CID 15073074

IUPACethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate
SMILESCC/C=C/CCCC(=O)C(C)(Br)C(=O)OCC
InChIInChI=1S/C13H21BrO3/c1-4-6-7-8-9-10-11(15)13(3,14)12(16)17-5-2/h6-7H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyXMWMXLNPOWIUGA-VOTSOKGWSA-N
MW305.21 g/mol
LogP3.41
Rot. Bonds8

About ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate

ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate (PubChem CID 15073074) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate
PubChem CID15073074
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Nameethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate
SMILESCC/C=C/CCCC(=O)C(C)(Br)C(=O)OCC
InChIInChI=1S/C13H21BrO3/c1-4-6-7-8-9-10-11(15)13(3,14)12(16)17-5-2/h6-7H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyXMWMXLNPOWIUGA-VOTSOKGWSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate?
The IUPAC name of ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate (CID 15073074) is ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate.
What is the SMILES notation for ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate?
The canonical SMILES for ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate is CC/C=C/CCCC(=O)C(C)(Br)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate?
The InChIKey is XMWMXLNPOWIUGA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-4-6-7-8-9-10-11(15)13(3,14)12(16)17-5-2/h6-7H,4-5,8-10H2,1-3H3/b7-6+.
What are the key properties of ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate?
ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate has a molecular weight of 305.21 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromo-2-methyl-3-oxodec-7-enoate is sourced from PubChem (CID 15073074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).