[acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate

C30H40O4Sn — CID 160720484

IUPAC[acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate
SMILESCC#CC#CC#CC#CC#CC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C12H4O2.2C8H17.C2H4O2.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-7-8-6-4-2;1-2(3)4;/h1H3,(H,13,14);2*1,3-8H2,2H3;1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyKYJSZMMKRCIFLT-UHFFFAOYSA-L
MW583.36 g/mol
LogP6.29
Rot. Bonds16

About [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate

[acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate (PubChem CID 160720484) has the molecular formula C30H40O4Sn and a molecular weight of 583.36 g/mol. Its IUPAC name is [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate.

Molecular Properties

Compound Name[acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate
PubChem CID160720484
Molecular FormulaC30H40O4Sn
Molecular Weight583.36 g/mol
Exact Mass584.19
IUPAC Name[acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate
SMILESCC#CC#CC#CC#CC#CC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(C)=O
InChIInChI=1S/C12H4O2.2C8H17.C2H4O2.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-7-8-6-4-2;1-2(3)4;/h1H3,(H,13,14);2*1,3-8H2,2H3;1H3,(H,3,4);/q;;;;+2/p-2
InChIKeyKYJSZMMKRCIFLT-UHFFFAOYSA-L
XLogP6.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.36
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate with MolForge

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Related Compounds

[[[acetyloxy(didodecyl)stannyl]oxy-didodecylstannyl]oxy-didodecylstannyl] acetate
CID 23071225
dotriaconta-16,18,20,22,24,26,28,30-octayn-15-one
CID 162497196
tripentylstannyl acetate
CID 16684347
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[(2-acetyl-3-oxobutanoyl)oxy-dioctylstannyl] 2-acetyl-3-oxobutanoate
CID 140505069
(acetyloxy-ethyl-propylstannyl) acetate
CID 139995904
methane;[methoxy(dimethyl)silyl] acetate;[methoxy(dimethyl)silyl] decanoate;[methoxy(dimethyl)silyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen
CID 159604468
[ethyl(dipentyl)stannyl] acetate
CID 119025994
[(2-methylsulfanylacetyl)oxy-dioctylstannyl] 2-methylsulfanylacetate
CID 139785507
[didodecyl(3-sulfanylpropanoyloxy)stannyl] 3-sulfanylpropanoate
CID 139668477
[didodecyl(3-oxopentanoyloxy)stannyl] 3-oxopentanoate
CID 139889435

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate?
The IUPAC name of [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate (CID 160720484) is [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate.
What is the SMILES notation for [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate?
The canonical SMILES for [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate is CC#CC#CC#CC#CC#CC(=O)O[Sn](CCCCCCCC)(CCCCCCCC)OC(C)=O.
What is the InChIKey of [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate?
The InChIKey is KYJSZMMKRCIFLT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H4O2.2C8H17.C2H4O2.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-5-7-8-6-4-2;1-2(3)4;/h1H3,(H,13,14);2*1,3-8H2,2H3;1H3,(H,3,4);/q;;;;+2/p-2.
What are the key properties of [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate?
[acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate has a molecular weight of 583.36 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(dioctyl)stannyl] dodeca-2,4,6,8,10-pentaynoate is sourced from PubChem (CID 160720484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).