ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate

C17H26O2 — CID 23252965

IUPACethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C=C\C(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h8-9,11-16H,3-7,10H2,1-2H3/b9-8-,12-11-,14-13+,16-15+
InChIKeyAISWXWZYEXJOHZ-RWPBRJSSSA-N
MW262.39 g/mol
LogP4.74
Rot. Bonds10

About ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate

ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate (PubChem CID 23252965) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
PubChem CID23252965
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate
SMILESCCCCC/C=C\C/C=C\C=C\C=C\C(=O)OCC
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h8-9,11-16H,3-7,10H2,1-2H3/b9-8-,12-11-,14-13+,16-15+
InChIKeyAISWXWZYEXJOHZ-RWPBRJSSSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.74
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-octadec-2-enoate
CID 10913939
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
propyl octadeca-2,4-dienoate
CID 87964592
1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91713017
propyl dodeca-2,4-dienoate
CID 91204454

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate?
The IUPAC name of ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate (CID 23252965) is ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate is CCCCC/C=C\C/C=C\C=C\C=C\C(=O)OCC.
What is the InChIKey of ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate?
The InChIKey is AISWXWZYEXJOHZ-RWPBRJSSSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h8-9,11-16H,3-7,10H2,1-2H3/b9-8-,12-11-,14-13+,16-15+.
What are the key properties of ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate?
ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate has a molecular weight of 262.39 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraenoate is sourced from PubChem (CID 23252965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).