methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate

C26H46O4 — CID 130408274

IUPACmethyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate
SMILESCOC(=O)CCCC/C=C\CCCCCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C26H46O4/c1-28-25(27)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-29-26-22-18-20-24-30-26/h9-12,26H,2-8,13-24H2,1H3/b11-9-,12-10-
InChIKeyCYMQXAOFFOWZGA-HWAYABPNSA-N
MW422.65 g/mol
LogP7.28
Rot. Bonds19

About methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate

methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate (PubChem CID 130408274) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate.

Molecular Properties

Compound Namemethyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate
PubChem CID130408274
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namemethyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate
SMILESCOC(=O)CCCC/C=C\CCCCCCC/C=C\CCCCOC1CCCCO1
InChIInChI=1S/C26H46O4/c1-28-25(27)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-29-26-22-18-20-24-30-26/h9-12,26H,2-8,13-24H2,1H3/b11-9-,12-10-
InChIKeyCYMQXAOFFOWZGA-HWAYABPNSA-N
XLogP7.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate?
The IUPAC name of methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate (CID 130408274) is methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate.
What is the SMILES notation for methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate?
The canonical SMILES for methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate is COC(=O)CCCC/C=C\CCCCCCC/C=C\CCCCOC1CCCCO1.
What is the InChIKey of methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate?
The InChIKey is CYMQXAOFFOWZGA-HWAYABPNSA-N. The full InChI is InChI=1S/C26H46O4/c1-28-25(27)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-29-26-22-18-20-24-30-26/h9-12,26H,2-8,13-24H2,1H3/b11-9-,12-10-.
What are the key properties of methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate?
methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate has a molecular weight of 422.65 g/mol, XLogP of 7.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6Z,15Z)-20-(oxan-2-yloxy)icosa-6,15-dienoate is sourced from PubChem (CID 130408274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).