[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C40H62O3 — CID 14636330

IUPAC[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C40H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-38H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+
InChIKeyFFBZPQRGHCBZJB-UXMFVEJOSA-N
MW590.93 g/mol
LogP12.35
Rot. Bonds28

About [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 14636330) has the molecular formula C40H62O3 and a molecular weight of 590.93 g/mol. Its IUPAC name is [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
PubChem CID14636330
Molecular FormulaC40H62O3
Molecular Weight590.93 g/mol
Exact Mass590.47
IUPAC Name[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C40H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-38H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+
InChIKeyFFBZPQRGHCBZJB-UXMFVEJOSA-N
XLogP12.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
icosa-5,8,11,14-tetraenoyl icosa-5,8,11,14-tetraeneperoxoate
CID 54235678
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
tricosa-5,8,11,14,17,20-hexaenoyl tricosa-5,8,11,14,17,20-hexaenoate
CID 154134674
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
icosa-5,8,11,14-tetraenoic acid;[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl] icosa-5,8,11,14-tetraenoate
CID 174823698
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321

Frequently Asked Questions

What is the IUPAC name of [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 14636330) is [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.
What is the InChIKey of [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The InChIKey is FFBZPQRGHCBZJB-UXMFVEJOSA-N. The full InChI is InChI=1S/C40H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(41)43-40(42)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32H,3-10,15-16,21-22,27-28,33-38H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+.
What are the key properties of [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 590.93 g/mol, XLogP of 12.35, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 14636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).