ethyl 2-acetyl-5-bromohex-5-enoate

C10H15BrO3 — CID 139257232

IUPACethyl 2-acetyl-5-bromohex-5-enoate
SMILESC=C(Br)CCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H15BrO3/c1-4-14-10(13)9(8(3)12)6-5-7(2)11/h9H,2,4-6H2,1,3H3
InChIKeyORWCFOKRKIFPLY-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.44
Rot. Bonds6

About ethyl 2-acetyl-5-bromohex-5-enoate

ethyl 2-acetyl-5-bromohex-5-enoate (PubChem CID 139257232) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is ethyl 2-acetyl-5-bromohex-5-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-bromohex-5-enoate
PubChem CID139257232
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Nameethyl 2-acetyl-5-bromohex-5-enoate
SMILESC=C(Br)CCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H15BrO3/c1-4-14-10(13)9(8(3)12)6-5-7(2)11/h9H,2,4-6H2,1,3H3
InChIKeyORWCFOKRKIFPLY-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.44
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 ethyl 2-acetyl-5-bromohex-5-enoate?
The IUPAC name of ethyl 2-acetyl-5-bromohex-5-enoate (CID 139257232) is ethyl 2-acetyl-5-bromohex-5-enoate.
What is the SMILES notation for ethyl 2-acetyl-5-bromohex-5-enoate?
The canonical SMILES for ethyl 2-acetyl-5-bromohex-5-enoate is C=C(Br)CCC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-5-bromohex-5-enoate?
The InChIKey is ORWCFOKRKIFPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-4-14-10(13)9(8(3)12)6-5-7(2)11/h9H,2,4-6H2,1,3H3.
What are the key properties of ethyl 2-acetyl-5-bromohex-5-enoate?
ethyl 2-acetyl-5-bromohex-5-enoate has a molecular weight of 263.13 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-bromohex-5-enoate is sourced from PubChem (CID 139257232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).