ethyl (E)-tridec-4-en-2,6-diynoate

C15H20O2 — CID 134989248

IUPACethyl (E)-tridec-4-en-2,6-diynoate
SMILESCCCCCCC#C/C=C/C#CC(=O)OCC
InChIInChI=1S/C15H20O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h11-12H,3-8H2,1-2H3/b12-11+
InChIKeyZRPHAHYULQUUPI-VAWYXSNFSA-N
MW232.32 g/mol
LogP3.08
Rot. Bonds5

About ethyl (E)-tridec-4-en-2,6-diynoate

ethyl (E)-tridec-4-en-2,6-diynoate (PubChem CID 134989248) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is ethyl (E)-tridec-4-en-2,6-diynoate.

Molecular Properties

Compound Nameethyl (E)-tridec-4-en-2,6-diynoate
PubChem CID134989248
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Nameethyl (E)-tridec-4-en-2,6-diynoate
SMILESCCCCCCC#C/C=C/C#CC(=O)OCC
InChIInChI=1S/C15H20O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h11-12H,3-8H2,1-2H3/b12-11+
InChIKeyZRPHAHYULQUUPI-VAWYXSNFSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-non-4-en-2-ynoate
CID 134989580
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
(Z)-tetradec-6-en-4,8-diyn-1-ol
CID 100971906
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
ethyl (Z)-6-oxohex-4-en-2-ynoate
CID 131242844
ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate
CID 100918358
1-iodonon-1-en-3-yne
CID 71425479
ethyl (2Z)-2-pentylidenedec-3-ynoate
CID 101470535
(Z)-heptadec-3-en-5-yne
CID 5367448
(Z)-1-chlorodec-1-en-3-yne
CID 124646971
ethyl undec-5-ynoate
CID 135056494
ethyl 4-(hexylamino)-4-oxobut-2-ynoate
CID 166163591

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-tridec-4-en-2,6-diynoate?
The IUPAC name of ethyl (E)-tridec-4-en-2,6-diynoate (CID 134989248) is ethyl (E)-tridec-4-en-2,6-diynoate.
What is the SMILES notation for ethyl (E)-tridec-4-en-2,6-diynoate?
The canonical SMILES for ethyl (E)-tridec-4-en-2,6-diynoate is CCCCCCC#C/C=C/C#CC(=O)OCC.
What is the InChIKey of ethyl (E)-tridec-4-en-2,6-diynoate?
The InChIKey is ZRPHAHYULQUUPI-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h11-12H,3-8H2,1-2H3/b12-11+.
What are the key properties of ethyl (E)-tridec-4-en-2,6-diynoate?
ethyl (E)-tridec-4-en-2,6-diynoate has a molecular weight of 232.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-tridec-4-en-2,6-diynoate is sourced from PubChem (CID 134989248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).