ethyl (E)-octadec-2-en-7-ynoate

C20H34O2 — CID 10709821

IUPACethyl (E)-octadec-2-en-7-ynoate
SMILESCCCCCCCCCCC#CCCC/C=C/C(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-12,15-17H2,1-2H3/b19-18+
InChIKeyCSIJOSRYWYLYFZ-VHEBQXMUSA-N
MW306.49 g/mol
LogP5.81
Rot. Bonds13

About ethyl (E)-octadec-2-en-7-ynoate

ethyl (E)-octadec-2-en-7-ynoate (PubChem CID 10709821) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethyl (E)-octadec-2-en-7-ynoate.

Molecular Properties

Compound Nameethyl (E)-octadec-2-en-7-ynoate
PubChem CID10709821
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethyl (E)-octadec-2-en-7-ynoate
SMILESCCCCCCCCCCC#CCCC/C=C/C(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-12,15-17H2,1-2H3/b19-18+
InChIKeyCSIJOSRYWYLYFZ-VHEBQXMUSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.81
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_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-octadec-2-en-7-ynoate?
The IUPAC name of ethyl (E)-octadec-2-en-7-ynoate (CID 10709821) is ethyl (E)-octadec-2-en-7-ynoate.
What is the SMILES notation for ethyl (E)-octadec-2-en-7-ynoate?
The canonical SMILES for ethyl (E)-octadec-2-en-7-ynoate is CCCCCCCCCCC#CCCC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-octadec-2-en-7-ynoate?
The InChIKey is CSIJOSRYWYLYFZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h18-19H,3-12,15-17H2,1-2H3/b19-18+.
What are the key properties of ethyl (E)-octadec-2-en-7-ynoate?
ethyl (E)-octadec-2-en-7-ynoate has a molecular weight of 306.49 g/mol, XLogP of 5.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-octadec-2-en-7-ynoate is sourced from PubChem (CID 10709821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).