butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)

C22H30O12Sn — CID 173433002

IUPACbutyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)
SMILESCCCC[Sn+3].CCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-]
InChIInChI=1S/3C6H8O4.C4H9.Sn/c3*1-2-10-6(9)4-3-5(7)8;1-3-4-2;/h3*3-4H,2H2,1H3,(H,7,8);1,3-4H2,2H3;/q;;;;+3/p-3/b3*4-3-;;
InChIKeyRVSLCHMIGMLDMI-KJVLTGTBSA-K
MW605.18 g/mol
LogP-2.06
Rot. Bonds11

About butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)

butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate) (PubChem CID 173433002) has the molecular formula C22H30O12Sn and a molecular weight of 605.18 g/mol. Its IUPAC name is butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate).

Molecular Properties

Compound Namebutyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)
PubChem CID173433002
Molecular FormulaC22H30O12Sn
Molecular Weight605.18 g/mol
Exact Mass606.08
IUPAC Namebutyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)
SMILESCCCC[Sn+3].CCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-]
InChIInChI=1S/3C6H8O4.C4H9.Sn/c3*1-2-10-6(9)4-3-5(7)8;1-3-4-2;/h3*3-4H,2H2,1H3,(H,7,8);1,3-4H2,2H3;/q;;;;+3/p-3/b3*4-3-;;
InChIKeyRVSLCHMIGMLDMI-KJVLTGTBSA-K
XLogP-2.06
TPSA199.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
CID 170840923
CID 170840923
(Z)-but-2-enedioate;octyltin(3+);propanoate
CID 174453011
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078
strontium bis(4-dodecoxy-4-oxobut-2-enoate)
CID 173326480
sodium (E)-4-dodecoxy-4-oxobut-2-enoate
CID 23706298
cadmium(2+);bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277104
sodium (Z)-4-hexadecoxy-4-oxobut-2-enoate
CID 88835636
zinc bis((Z)-4-decoxy-4-oxobut-2-enoate)
CID 101277118
zinc bis((E)-4-dodecoxy-4-oxobut-2-enoate)
CID 86744016

Frequently Asked Questions

What is the IUPAC name of butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)?
The IUPAC name of butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate) (CID 173433002) is butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate).
What is the SMILES notation for butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)?
The canonical SMILES for butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate) is CCCC[Sn+3].CCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-].
What is the InChIKey of butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)?
The InChIKey is RVSLCHMIGMLDMI-KJVLTGTBSA-K. The full InChI is InChI=1S/3C6H8O4.C4H9.Sn/c3*1-2-10-6(9)4-3-5(7)8;1-3-4-2;/h3*3-4H,2H2,1H3,(H,7,8);1,3-4H2,2H3;/q;;;;+3/p-3/b3*4-3-;;.
What are the key properties of butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)?
butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate) has a molecular weight of 605.18 g/mol, XLogP of -2.06, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate) is sourced from PubChem (CID 173433002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).