ethyl (E)-tridec-4-enoate

C15H28O2 — CID 10944557

IUPACethyl (E)-tridec-4-enoate
SMILESCCCCCCCC/C=C/CCC(=O)OCC
InChIInChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11+
InChIKeyITEDIVRCRWURQN-VAWYXSNFSA-N
MW240.39 g/mol
LogP4.64
Rot. Bonds11

About ethyl (E)-tridec-4-enoate

ethyl (E)-tridec-4-enoate (PubChem CID 10944557) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is ethyl (E)-tridec-4-enoate.

Molecular Properties

Compound Nameethyl (E)-tridec-4-enoate
PubChem CID10944557
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameethyl (E)-tridec-4-enoate
SMILESCCCCCCCC/C=C/CCC(=O)OCC
InChIInChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11+
InChIKeyITEDIVRCRWURQN-VAWYXSNFSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
butyl undec-4-enoate
CID 123192913
ethyl (E)-10-hydroxydec-4-enoate
CID 11344916
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-tridec-4-enoate?
The IUPAC name of ethyl (E)-tridec-4-enoate (CID 10944557) is ethyl (E)-tridec-4-enoate.
What is the SMILES notation for ethyl (E)-tridec-4-enoate?
The canonical SMILES for ethyl (E)-tridec-4-enoate is CCCCCCCC/C=C/CCC(=O)OCC.
What is the InChIKey of ethyl (E)-tridec-4-enoate?
The InChIKey is ITEDIVRCRWURQN-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11+.
What are the key properties of ethyl (E)-tridec-4-enoate?
ethyl (E)-tridec-4-enoate has a molecular weight of 240.39 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-tridec-4-enoate is sourced from PubChem (CID 10944557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).