dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate

C26H49BO2 — CID 160649441

IUPACdibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OB(CCCC)CCCC
InChIInChI=1S/C26H49BO2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-27(24-8-5-2)25-9-6-3/h12-13,15-16H,4-11,14,17-25H2,1-3H3/b13-12-,16-15-
InChIKeyGWNICKGYHBDLBU-QGLGPCELSA-N
MW404.49 g/mol
LogP8.93
Rot. Bonds21

About dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate

dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 160649441) has the molecular formula C26H49BO2 and a molecular weight of 404.49 g/mol. Its IUPAC name is dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namedibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID160649441
Molecular FormulaC26H49BO2
Molecular Weight404.49 g/mol
Exact Mass404.38
IUPAC Namedibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OB(CCCC)CCCC
InChIInChI=1S/C26H49BO2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-27(24-8-5-2)25-9-6-3/h12-13,15-16H,4-11,14,17-25H2,1-3H3/b13-12-,16-15-
InChIKeyGWNICKGYHBDLBU-QGLGPCELSA-N
XLogP8.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710

Frequently Asked Questions

What is the IUPAC name of dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate (CID 160649441) is dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OB(CCCC)CCCC.
What is the InChIKey of dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is GWNICKGYHBDLBU-QGLGPCELSA-N. The full InChI is InChI=1S/C26H49BO2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-27(24-8-5-2)25-9-6-3/h12-13,15-16H,4-11,14,17-25H2,1-3H3/b13-12-,16-15-.
What are the key properties of dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate?
dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 404.49 g/mol, XLogP of 8.93, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylboranyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 160649441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).