tributylstannyl (Z)-octadec-9-enoate

C30H60O2Sn — CID 16684076

IUPACtributylstannyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H34O2.3C4H9.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;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/b10-9-;;;;
InChIKeyVAFVPAKNJFBOFX-HKIWRJGFSA-M
MW571.52 g/mol
LogP10.91
Rot. Bonds25

About tributylstannyl (Z)-octadec-9-enoate

tributylstannyl (Z)-octadec-9-enoate (PubChem CID 16684076) has the molecular formula C30H60O2Sn and a molecular weight of 571.52 g/mol. Its IUPAC name is tributylstannyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Nametributylstannyl (Z)-octadec-9-enoate
PubChem CID16684076
Molecular FormulaC30H60O2Sn
Molecular Weight571.52 g/mol
Exact Mass572.36
IUPAC Nametributylstannyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H34O2.3C4H9.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;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/b10-9-;;;;
InChIKeyVAFVPAKNJFBOFX-HKIWRJGFSA-M
XLogP10.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 510.91
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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Related Compounds

tributylstannyl octanoate
CID 16683987
tributylstannyl dodecanoate
CID 16683295
[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118856673
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of tributylstannyl (Z)-octadec-9-enoate?
The IUPAC name of tributylstannyl (Z)-octadec-9-enoate (CID 16684076) is tributylstannyl (Z)-octadec-9-enoate.
What is the SMILES notation for tributylstannyl (Z)-octadec-9-enoate?
The canonical SMILES for tributylstannyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of tributylstannyl (Z)-octadec-9-enoate?
The InChIKey is VAFVPAKNJFBOFX-HKIWRJGFSA-M. The full InChI is InChI=1S/C18H34O2.3C4H9.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;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/q;;;;+1/p-1/b10-9-;;;;.
What are the key properties of tributylstannyl (Z)-octadec-9-enoate?
tributylstannyl (Z)-octadec-9-enoate has a molecular weight of 571.52 g/mol, XLogP of 10.91, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl (Z)-octadec-9-enoate is sourced from PubChem (CID 16684076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).