dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate

C20H38O4Sn — CID 177384195

IUPACdimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
SMILESCCCC[Sn](/C=C/CC(C(=O)OC)C(=O)OC)(CCCC)CCCC
InChIInChI=1S/C8H11O4.3C4H9.Sn/c1-4-5-6(7(9)11-2)8(10)12-3;3*1-3-4-2;/h1,4,6H,5H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyVXGMKADBGKKWCF-UHFFFAOYSA-N
MW461.23 g/mol
LogP5.28
Rot. Bonds14

About dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate

dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate (PubChem CID 177384195) has the molecular formula C20H38O4Sn and a molecular weight of 461.23 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
PubChem CID177384195
Molecular FormulaC20H38O4Sn
Molecular Weight461.23 g/mol
Exact Mass462.18
IUPAC Namedimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate
SMILESCCCC[Sn](/C=C/CC(C(=O)OC)C(=O)OC)(CCCC)CCCC
InChIInChI=1S/C8H11O4.3C4H9.Sn/c1-4-5-6(7(9)11-2)8(10)12-3;3*1-3-4-2;/h1,4,6H,5H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyVXGMKADBGKKWCF-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.23
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(tributylstannyl)pent-4-enoic acid
CID 173392847
methyl (Z)-3-methyl-5-tributylstannylpent-4-enoate
CID 139263828
tributyl-[(E)-4,4-diethoxybut-1-enyl]stannane
CID 10574786
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389
(E)-4-tributylstannylbut-3-enoic acid
CID 11767530
(E)-3-tributylstannylprop-2-en-1-amine
CID 45040600
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
dimethyl 2-octa-2,3-dienylpropanedioate
CID 11299441
tributyl-[(Z)-2-tributylstannylethenyl]stannane
CID 12858946
dimethyl 2-dodecylpropanedioate
CID 158514957
2-methoxy-3-tributylstannylprop-2-enal
CID 173254861
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate (CID 177384195) is dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate is CCCC[Sn](/C=C/CC(C(=O)OC)C(=O)OC)(CCCC)CCCC.
What is the InChIKey of dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
The InChIKey is VXGMKADBGKKWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O4.3C4H9.Sn/c1-4-5-6(7(9)11-2)8(10)12-3;3*1-3-4-2;/h1,4,6H,5H2,2-3H3;3*1,3-4H2,2H3;.
What are the key properties of dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate?
dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate has a molecular weight of 461.23 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-tributylstannylprop-2-enyl]propanedioate is sourced from PubChem (CID 177384195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).