6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene

C26H50O5 — CID 141027194

IUPAC6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene
SMILESCCCC=CC(CCCC(C=CCCCC)(OCC)OCCC)(OC)OOCCCC
InChIInChI=1S/C26H50O5/c1-7-12-15-17-20-26(28-11-5,29-23-10-4)22-18-21-25(27-6,19-16-13-8-2)31-30-24-14-9-3/h16-17,19-20H,7-15,18,21-24H2,1-6H3
InChIKeyOYSCJDQITYYIRT-UHFFFAOYSA-N
MW442.68 g/mol
LogP7.51
Rot. Bonds22

About 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene

6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene (PubChem CID 141027194) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene.

Molecular Properties

Compound Name6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene
PubChem CID141027194
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene
SMILESCCCC=CC(CCCC(C=CCCCC)(OCC)OCCC)(OC)OOCCCC
InChIInChI=1S/C26H50O5/c1-7-12-15-17-20-26(28-11-5,29-23-10-4)22-18-21-25(27-6,19-16-13-8-2)31-30-24-14-9-3/h16-17,19-20H,7-15,18,21-24H2,1-6H3
InChIKeyOYSCJDQITYYIRT-UHFFFAOYSA-N
XLogP7.51
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

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Frequently Asked Questions

What is the IUPAC name of 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene?
The IUPAC name of 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene (CID 141027194) is 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene.
What is the SMILES notation for 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene?
The canonical SMILES for 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene is CCCC=CC(CCCC(C=CCCCC)(OCC)OCCC)(OC)OOCCCC.
What is the InChIKey of 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene?
The InChIKey is OYSCJDQITYYIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-7-12-15-17-20-26(28-11-5,29-23-10-4)22-18-21-25(27-6,19-16-13-8-2)31-30-24-14-9-3/h16-17,19-20H,7-15,18,21-24H2,1-6H3.
What are the key properties of 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene?
6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene has a molecular weight of 442.68 g/mol, XLogP of 7.51, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylperoxy-10-ethoxy-6-methoxy-10-propoxyhexadeca-4,11-diene is sourced from PubChem (CID 141027194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).