pentyl (E)-2-(2-bromoacetyl)hex-2-enoate

C13H21BrO3 — CID 22451401

IUPACpentyl (E)-2-(2-bromoacetyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)CBr)C(=O)OCCCCC
InChIInChI=1S/C13H21BrO3/c1-3-5-7-9-17-13(16)11(8-6-4-2)12(15)10-14/h8H,3-7,9-10H2,1-2H3/b11-8+
InChIKeyNAALOVYKIIXFEE-DHZHZOJOSA-N
MW305.21 g/mol
LogP3.41
Rot. Bonds9

About pentyl (E)-2-(2-bromoacetyl)hex-2-enoate

pentyl (E)-2-(2-bromoacetyl)hex-2-enoate (PubChem CID 22451401) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is pentyl (E)-2-(2-bromoacetyl)hex-2-enoate.

Molecular Properties

Compound Namepentyl (E)-2-(2-bromoacetyl)hex-2-enoate
PubChem CID22451401
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Namepentyl (E)-2-(2-bromoacetyl)hex-2-enoate
SMILESCCC/C=C(\C(=O)CBr)C(=O)OCCCCC
InChIInChI=1S/C13H21BrO3/c1-3-5-7-9-17-13(16)11(8-6-4-2)12(15)10-14/h8H,3-7,9-10H2,1-2H3/b11-8+
InChIKeyNAALOVYKIIXFEE-DHZHZOJOSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The IUPAC name of pentyl (E)-2-(2-bromoacetyl)hex-2-enoate (CID 22451401) is pentyl (E)-2-(2-bromoacetyl)hex-2-enoate.
What is the SMILES notation for pentyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The canonical SMILES for pentyl (E)-2-(2-bromoacetyl)hex-2-enoate is CCC/C=C(\C(=O)CBr)C(=O)OCCCCC.
What is the InChIKey of pentyl (E)-2-(2-bromoacetyl)hex-2-enoate?
The InChIKey is NAALOVYKIIXFEE-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-3-5-7-9-17-13(16)11(8-6-4-2)12(15)10-14/h8H,3-7,9-10H2,1-2H3/b11-8+.
What are the key properties of pentyl (E)-2-(2-bromoacetyl)hex-2-enoate?
pentyl (E)-2-(2-bromoacetyl)hex-2-enoate has a molecular weight of 305.21 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-2-(2-bromoacetyl)hex-2-enoate is sourced from PubChem (CID 22451401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).