ethyl (E)-2-acetyl-2-methylhept-4-enoate

C12H20O3 — CID 5363071

IUPACethyl (E)-2-acetyl-2-methylhept-4-enoate
SMILESCC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-5-7-8-9-12(4,10(3)13)11(14)15-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyXLHQPMYBSBWQOR-BQYQJAHWSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About ethyl (E)-2-acetyl-2-methylhept-4-enoate

ethyl (E)-2-acetyl-2-methylhept-4-enoate (PubChem CID 5363071) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-2-methylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-2-methylhept-4-enoate
PubChem CID5363071
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E)-2-acetyl-2-methylhept-4-enoate
SMILESCC/C=C/CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-5-7-8-9-12(4,10(3)13)11(14)15-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+
InChIKeyXLHQPMYBSBWQOR-BQYQJAHWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-acetyl-2-methylhept-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-2-methylhept-4-enoate (CID 5363071) is ethyl (E)-2-acetyl-2-methylhept-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-2-methylhept-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-2-methylhept-4-enoate is CC/C=C/CC(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetyl-2-methylhept-4-enoate?
The InChIKey is XLHQPMYBSBWQOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-7-8-9-12(4,10(3)13)11(14)15-6-2/h7-8H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of ethyl (E)-2-acetyl-2-methylhept-4-enoate?
ethyl (E)-2-acetyl-2-methylhept-4-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-2-methylhept-4-enoate is sourced from PubChem (CID 5363071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).