(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid

C20H28O2 — CID 16742591

IUPAC(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,16-19H,2,5,8,11,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,17-16+,19-18+
InChIKeyATSYWCBYQOTHJC-CKWOIFSBSA-N
MW300.44 g/mol
LogP5.77
Rot. Bonds12

About (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid

(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid (PubChem CID 16742591) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid.

Molecular Properties

Compound Name(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid
PubChem CID16742591
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,16-19H,2,5,8,11,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,17-16+,19-18+
InChIKeyATSYWCBYQOTHJC-CKWOIFSBSA-N
XLogP5.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid with MolForge

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Related Compounds

Crocetin
CID 5281232
Norbixin
CID 5281249
trans-2-Pentenoic acid
CID 638122
trans-2-Octenoic acid
CID 5282714
Hexadecenoic Acid
CID 5282743
2-Heptenoic acid
CID 5282709
2-Hexenoic acid, (2E)-
CID 5282707
trans-2-Decenoic acid
CID 5282724
Octadecenoic Acid
CID 5282750
2-Hexenoic acid
CID 14486
2-Decenoic acid
CID 94282
Dodec-2-enoic acid
CID 5282729

Frequently Asked Questions

What is the IUPAC name of (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid?
The IUPAC name of (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid (CID 16742591) is (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid.
What is the SMILES notation for (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid?
The canonical SMILES for (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid?
The InChIKey is ATSYWCBYQOTHJC-CKWOIFSBSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,16-19H,2,5,8,11,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,17-16+,19-18+.
What are the key properties of (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid?
(2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid has a molecular weight of 300.44 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoic acid is sourced from PubChem (CID 16742591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).