propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate

C12H20O3 — CID 50990107

IUPACpropan-2-yl (E)-2-acetyl-5-methylhex-2-enoate
SMILESCC(=O)/C(=C\CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-8(2)6-7-11(10(5)13)12(14)15-9(3)4/h7-9H,6H2,1-5H3/b11-7+
InChIKeyMDFOXKRPNIQOTF-YRNVUSSQSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds5

About propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate

propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate (PubChem CID 50990107) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-acetyl-5-methylhex-2-enoate
PubChem CID50990107
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namepropan-2-yl (E)-2-acetyl-5-methylhex-2-enoate
SMILESCC(=O)/C(=C\CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-8(2)6-7-11(10(5)13)12(14)15-9(3)4/h7-9H,6H2,1-5H3/b11-7+
InChIKeyMDFOXKRPNIQOTF-YRNVUSSQSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': '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 propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate?
The IUPAC name of propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate (CID 50990107) is propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate is CC(=O)/C(=C\CC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate?
The InChIKey is MDFOXKRPNIQOTF-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)6-7-11(10(5)13)12(14)15-9(3)4/h7-9H,6H2,1-5H3/b11-7+.
What are the key properties of propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate?
propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-acetyl-5-methylhex-2-enoate is sourced from PubChem (CID 50990107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).