tributylstannyl (E)-3-phenylprop-2-enoate

C21H34O2Sn — CID 16687405

IUPACtributylstannyl (E)-3-phenylprop-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.3C4H9.Sn/c10-9(11)7-6-8-4-2-1-3-5-8;3*1-3-4-2;/h1-7H,(H,10,11);3*1,3-4H2,2H3;/q;;;;+1/p-1/b7-6+;;;;
InChIKeyFITNIIVVKQQZGW-MNPOOLNOSA-M
MW437.21 g/mol
LogP6.59
Rot. Bonds12

About tributylstannyl (E)-3-phenylprop-2-enoate

tributylstannyl (E)-3-phenylprop-2-enoate (PubChem CID 16687405) has the molecular formula C21H34O2Sn and a molecular weight of 437.21 g/mol. Its IUPAC name is tributylstannyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nametributylstannyl (E)-3-phenylprop-2-enoate
PubChem CID16687405
Molecular FormulaC21H34O2Sn
Molecular Weight437.21 g/mol
Exact Mass438.16
IUPAC Nametributylstannyl (E)-3-phenylprop-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.3C4H9.Sn/c10-9(11)7-6-8-4-2-1-3-5-8;3*1-3-4-2;/h1-7H,(H,10,11);3*1,3-4H2,2H3;/q;;;;+1/p-1/b7-6+;;;;
InChIKeyFITNIIVVKQQZGW-MNPOOLNOSA-M
XLogP6.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.21
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxo-4-tributylstannyloxybut-2-enoic acid
CID 16695701
tributylstannyl (E)-2-cyano-3-phenylprop-2-enoate
CID 16688563
[(Z)-tetradec-1-enyl] 3-phenylprop-2-enoate
CID 58975815
octyl 3-phenylprop-2-eneperoxoate
CID 175284164
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
trimethylsilyl (E)-3-phenylprop-2-eneperoxoate
CID 22561457
2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
CID 143882607
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
octan-3-yl 3-phenylprop-2-eneperoxoate
CID 175064819

Frequently Asked Questions

What is the IUPAC name of tributylstannyl (E)-3-phenylprop-2-enoate?
The IUPAC name of tributylstannyl (E)-3-phenylprop-2-enoate (CID 16687405) is tributylstannyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for tributylstannyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for tributylstannyl (E)-3-phenylprop-2-enoate is CCCC[Sn](CCCC)(CCCC)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of tributylstannyl (E)-3-phenylprop-2-enoate?
The InChIKey is FITNIIVVKQQZGW-MNPOOLNOSA-M. The full InChI is InChI=1S/C9H8O2.3C4H9.Sn/c10-9(11)7-6-8-4-2-1-3-5-8;3*1-3-4-2;/h1-7H,(H,10,11);3*1,3-4H2,2H3;/q;;;;+1/p-1/b7-6+;;;;.
What are the key properties of tributylstannyl (E)-3-phenylprop-2-enoate?
tributylstannyl (E)-3-phenylprop-2-enoate has a molecular weight of 437.21 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 16687405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).