ethyl (E)-7,7,7-triethoxyhept-5-enoate

C15H28O5 — CID 20552418

IUPACethyl (E)-7,7,7-triethoxyhept-5-enoate
SMILESCCOC(=O)CCC/C=C/C(OCC)(OCC)OCC
InChIInChI=1S/C15H28O5/c1-5-17-14(16)12-10-9-11-13-15(18-6-2,19-7-3)20-8-4/h11,13H,5-10,12H2,1-4H3/b13-11+
InChIKeyWAVPQZVCVJVGCR-ACCUITESSA-N
MW288.38 g/mol
LogP3.04
Rot. Bonds12

About ethyl (E)-7,7,7-triethoxyhept-5-enoate

ethyl (E)-7,7,7-triethoxyhept-5-enoate (PubChem CID 20552418) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl (E)-7,7,7-triethoxyhept-5-enoate.

Molecular Properties

Compound Nameethyl (E)-7,7,7-triethoxyhept-5-enoate
PubChem CID20552418
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameethyl (E)-7,7,7-triethoxyhept-5-enoate
SMILESCCOC(=O)CCC/C=C/C(OCC)(OCC)OCC
InChIInChI=1S/C15H28O5/c1-5-17-14(16)12-10-9-11-13-15(18-6-2,19-7-3)20-8-4/h11,13H,5-10,12H2,1-4H3/b13-11+
InChIKeyWAVPQZVCVJVGCR-ACCUITESSA-N
XLogP3.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-7,7,7-triethoxyhept-5-enoate?
The IUPAC name of ethyl (E)-7,7,7-triethoxyhept-5-enoate (CID 20552418) is ethyl (E)-7,7,7-triethoxyhept-5-enoate.
What is the SMILES notation for ethyl (E)-7,7,7-triethoxyhept-5-enoate?
The canonical SMILES for ethyl (E)-7,7,7-triethoxyhept-5-enoate is CCOC(=O)CCC/C=C/C(OCC)(OCC)OCC.
What is the InChIKey of ethyl (E)-7,7,7-triethoxyhept-5-enoate?
The InChIKey is WAVPQZVCVJVGCR-ACCUITESSA-N. The full InChI is InChI=1S/C15H28O5/c1-5-17-14(16)12-10-9-11-13-15(18-6-2,19-7-3)20-8-4/h11,13H,5-10,12H2,1-4H3/b13-11+.
What are the key properties of ethyl (E)-7,7,7-triethoxyhept-5-enoate?
ethyl (E)-7,7,7-triethoxyhept-5-enoate has a molecular weight of 288.38 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7,7,7-triethoxyhept-5-enoate is sourced from PubChem (CID 20552418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).