ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate

C11H17BrO3 — CID 134890238

IUPACethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate
SMILESCCOC(=O)/C(=C/C(Br)C(C)C)C(C)=O
InChIInChI=1S/C11H17BrO3/c1-5-15-11(14)9(8(4)13)6-10(12)7(2)3/h6-7,10H,5H2,1-4H3/b9-6+
InChIKeyBHAUFQAPZZRGES-RMKNXTFCSA-N
MW277.16 g/mol
LogP2.48
Rot. Bonds5

About ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate

ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate (PubChem CID 134890238) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate
PubChem CID134890238
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate
SMILESCCOC(=O)/C(=C/C(Br)C(C)C)C(C)=O
InChIInChI=1S/C11H17BrO3/c1-5-15-11(14)9(8(4)13)6-10(12)7(2)3/h6-7,10H,5H2,1-4H3/b9-6+
InChIKeyBHAUFQAPZZRGES-RMKNXTFCSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Ethyl 2-acetyl-2-hexenoate
CID 348796
ethyl (E)-2-acetyl-5-methylhex-2-enoate
CID 12452835
ethyl (E)-2-acetyl-4-bromopent-2-enoate
CID 12452840
Ethyl 2-(2-bromoacetyl)pent-2-enoate
CID 54454296
ethyl (Z)-2-acetylhex-2-enoate
CID 5385631
Ethyl (2E)-2-acetyl-4-methyl-2-pentenoate
CID 12814261
ethyl (Z)-2-acetylhept-2-enoate
CID 14934834
ethyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 25187316
ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate
CID 135049677
propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate
CID 50990107
prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate
CID 101385582
Propan-2-yl 2-acetyl-5-methylhex-2-enoate
CID 348797

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate?
The IUPAC name of ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate (CID 134890238) is ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate is CCOC(=O)/C(=C/C(Br)C(C)C)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate?
The InChIKey is BHAUFQAPZZRGES-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-5-15-11(14)9(8(4)13)6-10(12)7(2)3/h6-7,10H,5H2,1-4H3/b9-6+.
What are the key properties of ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate?
ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate has a molecular weight of 277.16 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-4-bromo-5-methylhex-2-enoate is sourced from PubChem (CID 134890238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).