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

C23H42O4 — CID 21158586

IUPACmethyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/C(CCCCCCCC(=O)OC)OOCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-9-10-12-15-18-22(27-26-21-7-5-2)19-16-13-11-14-17-20-23(24)25-3/h10,12,15,18,22H,4-9,11,13-14,16-17,19-21H2,1-3H3/b12-10+,18-15+
InChIKeyZKZSTBGVBGBAAH-IZAPIVEJSA-N
MW382.59 g/mol
LogP6.70
Rot. Bonds19

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

methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate (PubChem CID 21158586) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate.

Molecular Properties

Compound Namemethyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate
PubChem CID21158586
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namemethyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate
SMILESCCCCC/C=C/C=C/C(CCCCCCCC(=O)OC)OOCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-9-10-12-15-18-22(27-26-21-7-5-2)19-16-13-11-14-17-20-23(24)25-3/h10,12,15,18,22H,4-9,11,13-14,16-17,19-21H2,1-3H3/b12-10+,18-15+
InChIKeyZKZSTBGVBGBAAH-IZAPIVEJSA-N
XLogP6.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
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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Related Compounds

methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl (Z)-8-hydroperoxyoctadec-9-enoate
CID 13357351
methyl (Z)-11-trimethylsilyloxyoctadec-9-enoate
CID 5366650
methyl (E)-13-trimethylsilyloxyoctadec-11-enoate
CID 10000118
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
methyl (Z)-octadec-9-enoate
CID 5364509

Frequently Asked Questions

What is the IUPAC name of methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate?
The IUPAC name of methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate (CID 21158586) is methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate.
What is the SMILES notation for methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate?
The canonical SMILES for methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate is CCCCC/C=C/C=C/C(CCCCCCCC(=O)OC)OOCCCC.
What is the InChIKey of methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate?
The InChIKey is ZKZSTBGVBGBAAH-IZAPIVEJSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-6-8-9-10-12-15-18-22(27-26-21-7-5-2)19-16-13-11-14-17-20-23(24)25-3/h10,12,15,18,22H,4-9,11,13-14,16-17,19-21H2,1-3H3/b12-10+,18-15+.
What are the key properties of methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate?
methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate has a molecular weight of 382.59 g/mol, XLogP of 6.70, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate is sourced from PubChem (CID 21158586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).