ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate

C18H28O2 — CID 171042765

IUPACethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
SMILESC=CC/C=C/C/C=C/C/C=C/CCCCC(=O)OCC
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3,6-7,9-10,12-13H,1,4-5,8,11,14-17H2,2H3/b7-6+,10-9+,13-12+
InChIKeySLXBQEDLVODPNT-YHTMAJSVSA-N
MW276.42 g/mol
LogP5.13
Rot. Bonds12

About ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate

ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate (PubChem CID 171042765) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate.

Molecular Properties

Compound Nameethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
PubChem CID171042765
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate
SMILESC=CC/C=C/C/C=C/C/C=C/CCCCC(=O)OCC
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3,6-7,9-10,12-13H,1,4-5,8,11,14-17H2,2H3/b7-6+,10-9+,13-12+
InChIKeySLXBQEDLVODPNT-YHTMAJSVSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.13
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 (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
prop-2-enyl (7Z,10Z,13Z,16Z)-icosa-7,10,13,16,19-pentaenoate
CID 154963431
ethyl hept-6-enoate
CID 560341
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
ethyl (6Z,9Z)-12,12-diethoxydodeca-6,9-dienoate
CID 142071434
CID 175771564
CID 175771564
ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
CID 72739134
ethyl (3Z,6Z)-dodeca-3,6-dienoate
CID 134980276

Frequently Asked Questions

What is the IUPAC name of ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate?
The IUPAC name of ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate (CID 171042765) is ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate.
What is the SMILES notation for ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate?
The canonical SMILES for ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate is C=CC/C=C/C/C=C/C/C=C/CCCCC(=O)OCC.
What is the InChIKey of ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate?
The InChIKey is SLXBQEDLVODPNT-YHTMAJSVSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3,6-7,9-10,12-13H,1,4-5,8,11,14-17H2,2H3/b7-6+,10-9+,13-12+.
What are the key properties of ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate?
ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate has a molecular weight of 276.42 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E,9E,12E)-hexadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 171042765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).