dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid

C25H48O6Sn — CID 173236330

IUPACdibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid
SMILESCC(=CC(=O)O)C(=O)O.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC
InChIInChI=1S/C12H24O2.C5H6O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3(5(8)9)2-4(6)7;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);2H,1H3,(H,6,7)(H,8,9);2*1,3-4H2,2H3;
InChIKeyKJVCXRMZJGDPLU-UHFFFAOYSA-N
MW563.36 g/mol
LogP7.22
Rot. Bonds18

About dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid

dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid (PubChem CID 173236330) has the molecular formula C25H48O6Sn and a molecular weight of 563.36 g/mol. Its IUPAC name is dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid.

Molecular Properties

Compound Namedibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid
PubChem CID173236330
Molecular FormulaC25H48O6Sn
Molecular Weight563.36 g/mol
Exact Mass564.25
IUPAC Namedibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid
SMILESCC(=CC(=O)O)C(=O)O.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC
InChIInChI=1S/C12H24O2.C5H6O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3(5(8)9)2-4(6)7;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);2H,1H3,(H,6,7)(H,8,9);2*1,3-4H2,2H3;
InChIKeyKJVCXRMZJGDPLU-UHFFFAOYSA-N
XLogP7.22
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.36
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutyltin;tetrakis(dodecanoic acid)
CID 173333361
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CID 175143944
butane-1,4-diol;dibutyltin;dodecanoic acid
CID 174920142
dipropyltin;dodecanoic acid
CID 157111444
dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid
CID 174916461
hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
decanoic acid;propan-2-one
CID 158596023
tris(decanoic acid);methyl-λ2-stannane
CID 173077159
docosanoic acid;tetradecane
CID 157248197
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid?
The IUPAC name of dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid (CID 173236330) is dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid.
What is the SMILES notation for dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid?
The canonical SMILES for dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid is CC(=CC(=O)O)C(=O)O.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.
What is the InChIKey of dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid?
The InChIKey is KJVCXRMZJGDPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C5H6O4.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3(5(8)9)2-4(6)7;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);2H,1H3,(H,6,7)(H,8,9);2*1,3-4H2,2H3;.
What are the key properties of dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid?
dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid has a molecular weight of 563.36 g/mol, XLogP of 7.22, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin;dodecanoic acid;2-methylbut-2-enedioic acid is sourced from PubChem (CID 173236330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).