[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate

C36H58O3 — CID 87579236

IUPAC[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC(=O)CCCC/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C36H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26H,3-10,15-16,21-22,27-34H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+
InChIKeyVXINNLYURLBLAO-ICJFPOBSSA-N
MW538.86 g/mol
LogP11.24
Rot. Bonds26

About [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate

[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate (PubChem CID 87579236) has the molecular formula C36H58O3 and a molecular weight of 538.86 g/mol. Its IUPAC name is [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate.

Molecular Properties

Compound Name[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
PubChem CID87579236
Molecular FormulaC36H58O3
Molecular Weight538.86 g/mol
Exact Mass538.44
IUPAC Name[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC(=O)CCCC/C=C/C/C=C/C/C=C/CCCCC
InChIInChI=1S/C36H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26H,3-10,15-16,21-22,27-34H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+
InChIKeyVXINNLYURLBLAO-ICJFPOBSSA-N
XLogP11.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 511.24
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'}

Analyze [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate with MolForge

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Related Compounds

[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl] (Z)-icos-5-enoate
CID 175476714
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979

Frequently Asked Questions

What is the IUPAC name of [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?
The IUPAC name of [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate (CID 87579236) is [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate.
What is the SMILES notation for [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?
The canonical SMILES for [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC(=O)CCCC/C=C/C/C=C/C/C=C/CCCCC.
What is the InChIKey of [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?
The InChIKey is VXINNLYURLBLAO-ICJFPOBSSA-N. The full InChI is InChI=1S/C36H58O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26H,3-10,15-16,21-22,27-34H2,1-2H3/b13-11+,14-12+,19-17+,20-18+,25-23+,26-24+.
What are the key properties of [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate?
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate has a molecular weight of 538.86 g/mol, XLogP of 11.24, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 87579236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).