tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate

C17H33IO3Sn — CID 16688054

IUPACtributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C=C(\I)COC
InChIInChI=1S/C5H7IO3.3C4H9.Sn/c1-9-3-4(6)2-5(7)8;3*1-3-4-2;/h2H,3H2,1H3,(H,7,8);3*1,3-4H2,2H3;/q;;;;+1/p-1/b4-2-;;;;
InChIKeyROHJIUMCNFVOPC-ICRJIAFFSA-M
MW531.06 g/mol
LogP5.84
Rot. Bonds13

About tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate

tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate (PubChem CID 16688054) has the molecular formula C17H33IO3Sn and a molecular weight of 531.06 g/mol. Its IUPAC name is tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate.

Molecular Properties

Compound Nametributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate
PubChem CID16688054
Molecular FormulaC17H33IO3Sn
Molecular Weight531.06 g/mol
Exact Mass532.05
IUPAC Nametributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C=C(\I)COC
InChIInChI=1S/C5H7IO3.3C4H9.Sn/c1-9-3-4(6)2-5(7)8;3*1-3-4-2;/h2H,3H2,1H3,(H,7,8);3*1,3-4H2,2H3;/q;;;;+1/p-1/b4-2-;;;;
InChIKeyROHJIUMCNFVOPC-ICRJIAFFSA-M
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(tributylstannyl) (Z)-but-2-enedioate
CID 16682777
(Z)-4-oxo-4-tributylstannyloxybut-2-enoic acid
CID 16695701
1-O-butyl 4-O-tributylstannyl but-2-enedioate
CID 16684816
(Z)-3-iodo-4-methoxybut-2-enoic acid
CID 11060484
methyl 3-iodohept-2-enoate
CID 71346581
trihexylstannyl prop-2-enoate
CID 71366207
1-O-(2-acetyloxyethyl) 4-O-tributylstannyl (Z)-but-2-enedioate
CID 88759898
methyl (Z)-3-iodooct-2-enoate
CID 6421671
tributylstannyl (E)-3-phenylprop-2-enoate
CID 16687405
tripentylstannyl acetate
CID 16684347
tributylstannyl dodecanoate
CID 16683295
tributylstannyl octanoate
CID 16683987

Frequently Asked Questions

What is the IUPAC name of tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate?
The IUPAC name of tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate (CID 16688054) is tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate.
What is the SMILES notation for tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate?
The canonical SMILES for tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate is CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C(\I)COC.
What is the InChIKey of tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate?
The InChIKey is ROHJIUMCNFVOPC-ICRJIAFFSA-M. The full InChI is InChI=1S/C5H7IO3.3C4H9.Sn/c1-9-3-4(6)2-5(7)8;3*1-3-4-2;/h2H,3H2,1H3,(H,7,8);3*1,3-4H2,2H3;/q;;;;+1/p-1/b4-2-;;;;.
What are the key properties of tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate?
tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate has a molecular weight of 531.06 g/mol, XLogP of 5.84, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl (Z)-3-iodo-4-methoxybut-2-enoate is sourced from PubChem (CID 16688054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).