[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate

C52H96O4Sn — CID 118856673

IUPAC[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/2C18H32O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2/b7-6+,10-9+;7-6-,10-9-;;;
InChIKeyQFSFEKWSLIFQKC-LIKYRKHBSA-L
MW904.05 g/mol
LogP17.86
Rot. Bonds44

About [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate

[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 118856673) has the molecular formula C52H96O4Sn and a molecular weight of 904.05 g/mol. Its IUPAC name is [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID118856673
Molecular FormulaC52H96O4Sn
Molecular Weight904.05 g/mol
Exact Mass904.63
IUPAC Name[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChIInChI=1S/2C18H32O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2/b7-6+,10-9+;7-6-,10-9-;;;
InChIKeyQFSFEKWSLIFQKC-LIKYRKHBSA-L
XLogP17.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.05
LogP ≤ 517.86
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'}

Analyze [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
tributylstannyl (Z)-octadec-9-enoate
CID 16684076
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
(10E,13E)-nonadeca-10,13-dien-2-one
CID 10333807
tetradecyl octadeca-9,12-dienoate
CID 54019508

Frequently Asked Questions

What is the IUPAC name of [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 118856673) is [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC.
What is the InChIKey of [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is QFSFEKWSLIFQKC-LIKYRKHBSA-L. The full InChI is InChI=1S/2C18H32O2.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-5-7-8-6-4-2;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2/b7-6+,10-9+;7-6-,10-9-;;;.
What are the key properties of [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate?
[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 904.05 g/mol, XLogP of 17.86, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 118856673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).