methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate

C23H42O4 — CID 5282871

IUPACmethyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/C(CCCCCCCC(=O)OC)OOC(C)(C)C
InChIInChI=1S/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3/b12-10+,18-15+
InChIKeyXVZNKFOXXKMPCH-IZAPIVEJSA-N
MW382.59 g/mol
LogP6.70
Rot. Bonds16

About methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate

methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate (PubChem CID 5282871) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate.

Molecular Properties

Compound Namemethyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate
PubChem CID5282871
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namemethyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/C(CCCCCCCC(=O)OC)OOC(C)(C)C
InChIInChI=1S/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3/b12-10+,18-15+
InChIKeyXVZNKFOXXKMPCH-IZAPIVEJSA-N
XLogP6.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate?
The IUPAC name of methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate (CID 5282871) is methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate.
What is the SMILES notation for methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate?
The canonical SMILES for methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate is CCCCC/C=C/C=C/C(CCCCCCCC(=O)OC)OOC(C)(C)C.
What is the InChIKey of methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate?
The InChIKey is XVZNKFOXXKMPCH-IZAPIVEJSA-N. The full InChI is InChI=1S/C23H42O4/c1-6-7-8-9-10-12-15-18-21(26-27-23(2,3)4)19-16-13-11-14-17-20-22(24)25-5/h10,12,15,18,21H,6-9,11,13-14,16-17,19-20H2,1-5H3/b12-10+,18-15+.
What are the key properties of methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate?
methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate has a molecular weight of 382.59 g/mol, XLogP of 6.70, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10E,12E)-9-tert-butylperoxyoctadeca-10,12-dienoate is sourced from PubChem (CID 5282871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).