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

C30H58O2Sn — CID 16683089

IUPACtributylstannyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H32O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/b7-6-,10-9-;;;;
InChIKeySFDCESVOFOYWTJ-YLLHCXABSA-M
MW569.50 g/mol
LogP10.69
Rot. Bonds24

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

tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 16683089) has the molecular formula C30H58O2Sn and a molecular weight of 569.50 g/mol. Its IUPAC name is tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nametributylstannyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID16683089
Molecular FormulaC30H58O2Sn
Molecular Weight569.50 g/mol
Exact Mass570.35
IUPAC Nametributylstannyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H32O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/b7-6-,10-9-;;;;
InChIKeySFDCESVOFOYWTJ-YLLHCXABSA-M
XLogP10.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate (CID 16683089) is tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is SFDCESVOFOYWTJ-YLLHCXABSA-M. The full InChI is InChI=1S/C18H32O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/b7-6-,10-9-;;;;.
What are the key properties of tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate?
tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 569.50 g/mol, XLogP of 10.69, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 16683089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).