tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane

C21H42O3Sn — CID 22174536

IUPACtributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane
SMILESCCCC[Sn](/C=C/COCC1COC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C9H15O3.3C4H9.Sn/c1-4-5-10-6-8-7-11-9(2,3)12-8;3*1-3-4-2;/h1,4,8H,5-7H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyTXHJBZIIBGGBAI-UHFFFAOYSA-N
MW461.28 g/mol
LogP6.10
Rot. Bonds14

About tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane

tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane (PubChem CID 22174536) has the molecular formula C21H42O3Sn and a molecular weight of 461.28 g/mol. Its IUPAC name is tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane
PubChem CID22174536
Molecular FormulaC21H42O3Sn
Molecular Weight461.28 g/mol
Exact Mass462.22
IUPAC Nametributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane
SMILESCCCC[Sn](/C=C/COCC1COC(C)(C)O1)(CCCC)CCCC
InChIInChI=1S/C9H15O3.3C4H9.Sn/c1-4-5-10-6-8-7-11-9(2,3)12-8;3*1-3-4-2;/h1,4,8H,5-7H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyTXHJBZIIBGGBAI-UHFFFAOYSA-N
XLogP6.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.28
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane?
The IUPAC name of tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane (CID 22174536) is tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane.
What is the SMILES notation for tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane?
The canonical SMILES for tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane is CCCC[Sn](/C=C/COCC1COC(C)(C)O1)(CCCC)CCCC.
What is the InChIKey of tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane?
The InChIKey is TXHJBZIIBGGBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O3.3C4H9.Sn/c1-4-5-10-6-8-7-11-9(2,3)12-8;3*1-3-4-2;/h1,4,8H,5-7H2,2-3H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane?
tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane has a molecular weight of 461.28 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]prop-1-enyl]stannane is sourced from PubChem (CID 22174536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).