dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane

C19H38O7Sn — CID 158615287

IUPACdibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane
SMILESC=CCOCCCC.CCCC[Sn+2]CCCC.O=C([O-])CO.O=C([O-])CO
InChIInChI=1S/C7H14O.2C4H9.2C2H4O3.Sn/c1-3-5-7-8-6-4-2;2*1-3-4-2;2*3-1-2(4)5;/h4H,2-3,5-7H2,1H3;2*1,3-4H2,2H3;2*3H,1H2,(H,4,5);/q;;;;;+2/p-2
InChIKeyHXHVVOMPUPINKH-UHFFFAOYSA-L
MW497.22 g/mol
LogP0.57
Rot. Bonds13

About dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane

dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane (PubChem CID 158615287) has the molecular formula C19H38O7Sn and a molecular weight of 497.22 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane.

Molecular Properties

Compound Namedibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane
PubChem CID158615287
Molecular FormulaC19H38O7Sn
Molecular Weight497.22 g/mol
Exact Mass498.16
IUPAC Namedibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane
SMILESC=CCOCCCC.CCCC[Sn+2]CCCC.O=C([O-])CO.O=C([O-])CO
InChIInChI=1S/C7H14O.2C4H9.2C2H4O3.Sn/c1-3-5-7-8-6-4-2;2*1-3-4-2;2*3-1-2(4)5;/h4H,2-3,5-7H2,1H3;2*1,3-4H2,2H3;2*3H,1H2,(H,4,5);/q;;;;;+2/p-2
InChIKeyHXHVVOMPUPINKH-UHFFFAOYSA-L
XLogP0.57
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

formic acid;1-prop-2-enoxypentane
CID 174234349
bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
CID 87061345
1-prop-2-enoxypentane;zirconium
CID 175164581
dibutyltin(2+);bis(3-oxobutanoate)
CID 22571283
ethene;1-prop-2-enoxypentane;hydrate
CID 174881313
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
disodium;1-prop-2-enoxydodecane;sulfate
CID 173057156
dioctyltin(2+);bis(6-hexoxyhexyl carbonate)
CID 159316790
dioctyltin(2+);bis(5-pentoxypentyl carbonate)
CID 160556550
2-butoxyethyl methanesulfonate;2-prop-2-enoxyethanol;2-prop-2-enoxyethyl methanesulfonate
CID 159515193
dibutyltin(2+);pentakis(dodecanoate);sulfanide;tin(4+)
CID 161266983
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane?
The IUPAC name of dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane (CID 158615287) is dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane.
What is the SMILES notation for dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane?
The canonical SMILES for dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane is C=CCOCCCC.CCCC[Sn+2]CCCC.O=C([O-])CO.O=C([O-])CO.
What is the InChIKey of dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane?
The InChIKey is HXHVVOMPUPINKH-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H14O.2C4H9.2C2H4O3.Sn/c1-3-5-7-8-6-4-2;2*1-3-4-2;2*3-1-2(4)5;/h4H,2-3,5-7H2,1H3;2*1,3-4H2,2H3;2*3H,1H2,(H,4,5);/q;;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane?
dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane has a molecular weight of 497.22 g/mol, XLogP of 0.57, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-hydroxyacetate);1-prop-2-enoxybutane is sourced from PubChem (CID 158615287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).