(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid

C20H30O3 — CID 124586147

IUPAC(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
SMILESCCCCC/C=C/C/C=C\C/C=C/C=C/C(=O)CCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9-,13-12+,16-14+
InChIKeyMEASLHGILYBXFO-WQZINKENSA-N
MW318.46 g/mol
LogP5.40
Rot. Bonds14

About (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid

(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid (PubChem CID 124586147) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
PubChem CID124586147
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
SMILESCCCCC/C=C/C/C=C\C/C=C/C=C/C(=O)CCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9-,13-12+,16-14+
InChIKeyMEASLHGILYBXFO-WQZINKENSA-N
XLogP5.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
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'}

Analyze (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid with MolForge

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Related Compounds

(5E,8Z,11Z,13Z)-15-oxoicosa-5,8,11,13-tetraenoic acid
CID 6439587
(5E,9Z,11Z,14Z)-8-oxoicosa-5,9,11,14-tetraenoic acid
CID 5312977
(5E,9E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid
CID 21159013
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
octadeca-6,9,11-trienoic acid
CID 85068576
(6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid
CID 10734924
(6E,9Z)-pentadeca-6,9-dienoic acid
CID 87445670
(6Z)-octadeca-6,9,12-trienoic acid
CID 87131642
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
tetracosa-6,9,12,15,18-pentaenoic acid
CID 72731988

Frequently Asked Questions

What is the IUPAC name of (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid?
The IUPAC name of (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid (CID 124586147) is (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid.
What is the SMILES notation for (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid?
The canonical SMILES for (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid is CCCCC/C=C/C/C=C\C/C=C/C=C/C(=O)CCCC(=O)O.
What is the InChIKey of (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid?
The InChIKey is MEASLHGILYBXFO-WQZINKENSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9-,13-12+,16-14+.
What are the key properties of (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid?
(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.40, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid is sourced from PubChem (CID 124586147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).