tert-butyl 2-(2-bromoacetyl)hept-2-enoate

C13H21BrO3 — CID 54036228

IUPACtert-butyl 2-(2-bromoacetyl)hept-2-enoate
SMILESCCCCC=C(C(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21BrO3/c1-5-6-7-8-10(11(15)9-14)12(16)17-13(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyLJDHXUZDUHXNLY-UHFFFAOYSA-N
MW305.21 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 2-(2-bromoacetyl)hept-2-enoate

tert-butyl 2-(2-bromoacetyl)hept-2-enoate (PubChem CID 54036228) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is tert-butyl 2-(2-bromoacetyl)hept-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromoacetyl)hept-2-enoate
PubChem CID54036228
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Nametert-butyl 2-(2-bromoacetyl)hept-2-enoate
SMILESCCCCC=C(C(=O)CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21BrO3/c1-5-6-7-8-10(11(15)9-14)12(16)17-13(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyLJDHXUZDUHXNLY-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 tert-butyl 2-(2-bromoacetyl)hept-2-enoate?
The IUPAC name of tert-butyl 2-(2-bromoacetyl)hept-2-enoate (CID 54036228) is tert-butyl 2-(2-bromoacetyl)hept-2-enoate.
What is the SMILES notation for tert-butyl 2-(2-bromoacetyl)hept-2-enoate?
The canonical SMILES for tert-butyl 2-(2-bromoacetyl)hept-2-enoate is CCCCC=C(C(=O)CBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-bromoacetyl)hept-2-enoate?
The InChIKey is LJDHXUZDUHXNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-5-6-7-8-10(11(15)9-14)12(16)17-13(2,3)4/h8H,5-7,9H2,1-4H3.
What are the key properties of tert-butyl 2-(2-bromoacetyl)hept-2-enoate?
tert-butyl 2-(2-bromoacetyl)hept-2-enoate has a molecular weight of 305.21 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromoacetyl)hept-2-enoate is sourced from PubChem (CID 54036228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).