dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid

C27H54O5Sn — CID 174916461

IUPACdibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid
SMILESCCCC=C(C)C(=O)OO.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC
InChIInChI=1S/C12H24O2.C7H12O3.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-4-5-6(2)7(8)10-9;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);5,9H,3-4H2,1-2H3;2*1,3-4H2,2H3;
InChIKeyGJVUOMYZHPNLLK-UHFFFAOYSA-N
MW577.44 g/mol
LogP8.87
Rot. Bonds19

About dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid

dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid (PubChem CID 174916461) has the molecular formula C27H54O5Sn and a molecular weight of 577.44 g/mol. Its IUPAC name is dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid.

Molecular Properties

Compound Namedibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid
PubChem CID174916461
Molecular FormulaC27H54O5Sn
Molecular Weight577.44 g/mol
Exact Mass578.30
IUPAC Namedibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid
SMILESCCCC=C(C)C(=O)OO.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC
InChIInChI=1S/C12H24O2.C7H12O3.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-4-5-6(2)7(8)10-9;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);5,9H,3-4H2,1-2H3;2*1,3-4H2,2H3;
InChIKeyGJVUOMYZHPNLLK-UHFFFAOYSA-N
XLogP8.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.44
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dibutyltin;tetrakis(dodecanoic acid)
CID 173333361
dibutyltin;dodecanoic acid;formic acid
CID 174859966
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CID 173236330
butane-1,4-diol;dibutyltin;dodecanoic acid
CID 174920142
dipropyltin;dodecanoic acid
CID 157111444
butane-2,3-dione;octadecanoic acid
CID 19980044
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
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

Frequently Asked Questions

What is the IUPAC name of dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid?
The IUPAC name of dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid (CID 174916461) is dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid.
What is the SMILES notation for dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid?
The canonical SMILES for dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid is CCCC=C(C)C(=O)OO.CCCCCCCCCCCC(=O)O.CCCC[Sn]CCCC.
What is the InChIKey of dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid?
The InChIKey is GJVUOMYZHPNLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C7H12O3.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-4-5-6(2)7(8)10-9;2*1-3-4-2;/h2-11H2,1H3,(H,13,14);5,9H,3-4H2,1-2H3;2*1,3-4H2,2H3;.
What are the key properties of dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid?
dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid has a molecular weight of 577.44 g/mol, XLogP of 8.87, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin;dodecanoic acid;2-methylhex-2-eneperoxoic acid is sourced from PubChem (CID 174916461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).