[(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate

C27H44O3 — CID 173263974

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OOC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H44O3/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)30-29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16?,25-18?,26-20+
InChIKeyRDUAOYBIQNROKB-MTKKCIHRSA-N
MW416.65 g/mol
LogP8.35
Rot. Bonds15

About [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate (PubChem CID 173263974) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate
PubChem CID173263974
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OOC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H44O3/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)30-29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16?,25-18?,26-20+
InChIKeyRDUAOYBIQNROKB-MTKKCIHRSA-N
XLogP8.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate with MolForge

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Related Compounds

[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
bromo 5,9-dimethyldeca-4,8-dienoate
CID 54185288
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-3-enoate
CID 10966517
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
CID 57047434
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate (CID 173263974) is [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate is CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OOC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate?
The InChIKey is RDUAOYBIQNROKB-MTKKCIHRSA-N. The full InChI is InChI=1S/C27H44O3/c1-22(2)12-8-14-24(5)16-10-17-25(6)18-11-19-27(28)30-29-21-20-26(7)15-9-13-23(3)4/h12-13,16,18,20H,8-11,14-15,17,19,21H2,1-7H3/b24-16?,25-18?,26-20+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate has a molecular weight of 416.65 g/mol, XLogP of 8.35, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 5,9,13-trimethyltetradeca-4,8,12-trieneperoxoate is sourced from PubChem (CID 173263974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).