ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate

C14H22O5 — CID 101232106

IUPACethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC
InChIInChI=1S/C14H22O5/c1-4-7-8-12(11-14(16)18-6-3)19-10-9-13(15)17-5-2/h9-11H,4-8H2,1-3H3/b10-9+,12-11+
InChIKeyOEVCNHUHKVUFQG-HULFFUFUSA-N
MW270.32 g/mol
LogP2.72
Rot. Bonds9

About ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate

ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate (PubChem CID 101232106) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate
PubChem CID101232106
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC
InChIInChI=1S/C14H22O5/c1-4-7-8-12(11-14(16)18-6-3)19-10-9-13(15)17-5-2/h9-11H,4-8H2,1-3H3/b10-9+,12-11+
InChIKeyOEVCNHUHKVUFQG-HULFFUFUSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate?
The IUPAC name of ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate (CID 101232106) is ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate?
The canonical SMILES for ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate is CCCC/C(=C\C(=O)OCC)O/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate?
The InChIKey is OEVCNHUHKVUFQG-HULFFUFUSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-7-8-12(11-14(16)18-6-3)19-10-9-13(15)17-5-2/h9-11H,4-8H2,1-3H3/b10-9+,12-11+.
What are the key properties of ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate?
ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hept-2-enoate is sourced from PubChem (CID 101232106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).