(6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid

C20H30O3 — CID 10734924

IUPAC(6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid
SMILES[3H]/C(C/C=C\C=C\C(=O)CCCC(=O)O)=C(\[3H])C/C([3H])=C(/[3H])CCCCC
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+/i6T,7T,9T,10T
InChIKeyMEASLHGILYBXFO-RWSCCEHBSA-N
MW326.49 g/mol
LogP5.40
Rot. Bonds14

About (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid

(6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid (PubChem CID 10734924) has the molecular formula C20H30O3 and a molecular weight of 326.49 g/mol. Its IUPAC name is (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name(6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid
PubChem CID10734924
Molecular FormulaC20H30O3
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name(6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid
SMILES[3H]/C(C/C=C\C=C\C(=O)CCCC(=O)O)=C(\[3H])C/C([3H])=C(/[3H])CCCCC
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+/i6T,7T,9T,10T
InChIKeyMEASLHGILYBXFO-RWSCCEHBSA-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 ≤ 500326.49
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,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid with MolForge

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Related Compounds

(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
CID 124586147
(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,9E)-tetradeca-7,9-dien-6-one
CID 102586643
9-oxooctadeca-10,12,15-trienoic acid
CID 3017510
(10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
CID 11380794
14-oxodotriaconta-3,5,10,12,20,22,24-heptaenal
CID 176646419
14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal
CID 176646403
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582

Frequently Asked Questions

What is the IUPAC name of (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid?
The IUPAC name of (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid (CID 10734924) is (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid.
What is the SMILES notation for (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid?
The canonical SMILES for (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid is [3H]/C(C/C=C\C=C\C(=O)CCCC(=O)O)=C(\[3H])C/C([3H])=C(/[3H])CCCCC.
What is the InChIKey of (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid?
The InChIKey is MEASLHGILYBXFO-RWSCCEHBSA-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+/i6T,7T,9T,10T.
What are the key properties of (6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid?
(6E,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid has a molecular weight of 326.49 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,8Z,11Z,14Z)-5-oxo-11,12,14,15-tetratritioicosa-6,8,11,14-tetraenoic acid is sourced from PubChem (CID 10734924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).