propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate

C12H20O3 — CID 11275882

IUPACpropan-2-yl (E)-5-ethyl-2-oxohept-3-enoate
SMILESCCC(/C=C/C(=O)C(=O)OC(C)C)CC
InChIInChI=1S/C12H20O3/c1-5-10(6-2)7-8-11(13)12(14)15-9(3)4/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyJVDGOWQOSOQCJH-BQYQJAHWSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate

propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate (PubChem CID 11275882) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-5-ethyl-2-oxohept-3-enoate
PubChem CID11275882
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namepropan-2-yl (E)-5-ethyl-2-oxohept-3-enoate
SMILESCCC(/C=C/C(=O)C(=O)OC(C)C)CC
InChIInChI=1S/C12H20O3/c1-5-10(6-2)7-8-11(13)12(14)15-9(3)4/h7-10H,5-6H2,1-4H3/b8-7+
InChIKeyJVDGOWQOSOQCJH-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate?
The IUPAC name of propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate (CID 11275882) is propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate.
What is the SMILES notation for propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate?
The canonical SMILES for propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate is CCC(/C=C/C(=O)C(=O)OC(C)C)CC.
What is the InChIKey of propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate?
The InChIKey is JVDGOWQOSOQCJH-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-10(6-2)7-8-11(13)12(14)15-9(3)4/h7-10H,5-6H2,1-4H3/b8-7+.
What are the key properties of propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate?
propan-2-yl (E)-5-ethyl-2-oxohept-3-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 propan-2-yl (E)-5-ethyl-2-oxohept-3-enoate is sourced from PubChem (CID 11275882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).