ethyl (E)-nonadec-4-en-6-ynoate

C21H36O2 — CID 14257110

IUPACethyl (E)-nonadec-4-en-6-ynoate
SMILESCCCCCCCCCCCCC#C/C=C/CCC(=O)OCC
InChIInChI=1S/C21H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h17-18H,3-14,19-20H2,1-2H3/b18-17+
InChIKeyFYHAFVIYGYWJJQ-ISLYRVAYSA-N
MW320.52 g/mol
LogP6.20
Rot. Bonds14

About ethyl (E)-nonadec-4-en-6-ynoate

ethyl (E)-nonadec-4-en-6-ynoate (PubChem CID 14257110) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is ethyl (E)-nonadec-4-en-6-ynoate.

Molecular Properties

Compound Nameethyl (E)-nonadec-4-en-6-ynoate
PubChem CID14257110
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Nameethyl (E)-nonadec-4-en-6-ynoate
SMILESCCCCCCCCCCCCC#C/C=C/CCC(=O)OCC
InChIInChI=1S/C21H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h17-18H,3-14,19-20H2,1-2H3/b18-17+
InChIKeyFYHAFVIYGYWJJQ-ISLYRVAYSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-nonadec-4-en-6-ynoate 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)-nonadec-4-en-6-ynoate?
The IUPAC name of ethyl (E)-nonadec-4-en-6-ynoate (CID 14257110) is ethyl (E)-nonadec-4-en-6-ynoate.
What is the SMILES notation for ethyl (E)-nonadec-4-en-6-ynoate?
The canonical SMILES for ethyl (E)-nonadec-4-en-6-ynoate is CCCCCCCCCCCCC#C/C=C/CCC(=O)OCC.
What is the InChIKey of ethyl (E)-nonadec-4-en-6-ynoate?
The InChIKey is FYHAFVIYGYWJJQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h17-18H,3-14,19-20H2,1-2H3/b18-17+.
What are the key properties of ethyl (E)-nonadec-4-en-6-ynoate?
ethyl (E)-nonadec-4-en-6-ynoate has a molecular weight of 320.52 g/mol, XLogP of 6.20, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-nonadec-4-en-6-ynoate is sourced from PubChem (CID 14257110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).