dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)

C30H36O8Sn — CID 70430501

IUPACdibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)
SMILESCCCC[Sn+2]CCCC.Cc1ccc(OC(=O)/C=C\C(=O)[O-])cc1.Cc1ccc(OC(=O)/C=C\C(=O)[O-])cc1
InChIInChI=1S/2C11H10O4.2C4H9.Sn/c2*1-8-2-4-9(5-3-8)15-11(14)7-6-10(12)13;2*1-3-4-2;/h2*2-7H,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-;;;
InChIKeyDNPFVHKNSBDYNN-KUAKSMGGSA-L
MW643.32 g/mol
LogP3.54
Rot. Bonds12

About dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)

dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate) (PubChem CID 70430501) has the molecular formula C30H36O8Sn and a molecular weight of 643.32 g/mol. Its IUPAC name is dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate).

Molecular Properties

Compound Namedibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)
PubChem CID70430501
Molecular FormulaC30H36O8Sn
Molecular Weight643.32 g/mol
Exact Mass644.14
IUPAC Namedibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)
SMILESCCCC[Sn+2]CCCC.Cc1ccc(OC(=O)/C=C\C(=O)[O-])cc1.Cc1ccc(OC(=O)/C=C\C(=O)[O-])cc1
InChIInChI=1S/2C11H10O4.2C4H9.Sn/c2*1-8-2-4-9(5-3-8)15-11(14)7-6-10(12)13;2*1-3-4-2;/h2*2-7H,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-;;;
InChIKeyDNPFVHKNSBDYNN-KUAKSMGGSA-L
XLogP3.54
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-4-butoxy-4-oxobut-2-enoate);dibutyltin(2+)
CID 87061345
dibutyltin(2+);(Z)-4-methoxy-4-oxobut-2-enoate
CID 20838600
(Z)-but-2-enedioate;dibutyltin(2+);3,4-dimethylhexane
CID 87234005
dibutyltin(2+);bis(4-oxo-4-tridecoxybut-2-enoate)
CID 173229440
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
1-O-(4-methylphenyl) 4-O-sulfino but-2-enedioate
CID 91410517
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
[4-(4-methylphenyl)phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207703
4-O-(3,4-dimethylphenyl) 1-O-hexadecyl (E)-but-2-enedioate
CID 91711218

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)?
The IUPAC name of dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate) (CID 70430501) is dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate).
What is the SMILES notation for dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)?
The canonical SMILES for dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate) is CCCC[Sn+2]CCCC.Cc1ccc(OC(=O)/C=C\C(=O)[O-])cc1.Cc1ccc(OC(=O)/C=C\C(=O)[O-])cc1.
What is the InChIKey of dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)?
The InChIKey is DNPFVHKNSBDYNN-KUAKSMGGSA-L. The full InChI is InChI=1S/2C11H10O4.2C4H9.Sn/c2*1-8-2-4-9(5-3-8)15-11(14)7-6-10(12)13;2*1-3-4-2;/h2*2-7H,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*7-6-;;;.
What are the key properties of dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)?
dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate) has a molecular weight of 643.32 g/mol, XLogP of 3.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate) is sourced from PubChem (CID 70430501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).