bis(2-methylpropyl)tin;but-2-enedioic acid

C12H22O4Sn — CID 173007048

IUPACbis(2-methylpropyl)tin;but-2-enedioic acid
SMILESCC(C)C[Sn]CC(C)C.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.2C4H9.Sn/c5-3(6)1-2-4(7)8;2*1-4(2)3;/h1-2H,(H,5,6)(H,7,8);2*4H,1H2,2-3H3;
InChIKeyDGGCIXKATMAYTL-UHFFFAOYSA-N
MW349.02 g/mol
LogP2.55
Rot. Bonds6

About bis(2-methylpropyl)tin;but-2-enedioic acid

bis(2-methylpropyl)tin;but-2-enedioic acid (PubChem CID 173007048) has the molecular formula C12H22O4Sn and a molecular weight of 349.02 g/mol. Its IUPAC name is bis(2-methylpropyl)tin;but-2-enedioic acid.

Molecular Properties

Compound Namebis(2-methylpropyl)tin;but-2-enedioic acid
PubChem CID173007048
Molecular FormulaC12H22O4Sn
Molecular Weight349.02 g/mol
Exact Mass350.05
IUPAC Namebis(2-methylpropyl)tin;but-2-enedioic acid
SMILESCC(C)C[Sn]CC(C)C.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.2C4H9.Sn/c5-3(6)1-2-4(7)8;2*1-4(2)3;/h1-2H,(H,5,6)(H,7,8);2*4H,1H2,2-3H3;
InChIKeyDGGCIXKATMAYTL-UHFFFAOYSA-N
XLogP2.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.02
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
but-2-enedioic acid;propane-1,2-diol
CID 71366935
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
(Z)-4-oxopent-2-enoic acid;(E)-4-oxopent-2-enoic acid
CID 158960981
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
CID 71359161
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
CID 87073039
CID 87073039
(E)-but-2-enedioic acid;iron
CID 5478817

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl)tin;but-2-enedioic acid?
The IUPAC name of bis(2-methylpropyl)tin;but-2-enedioic acid (CID 173007048) is bis(2-methylpropyl)tin;but-2-enedioic acid.
What is the SMILES notation for bis(2-methylpropyl)tin;but-2-enedioic acid?
The canonical SMILES for bis(2-methylpropyl)tin;but-2-enedioic acid is CC(C)C[Sn]CC(C)C.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(2-methylpropyl)tin;but-2-enedioic acid?
The InChIKey is DGGCIXKATMAYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.2C4H9.Sn/c5-3(6)1-2-4(7)8;2*1-4(2)3;/h1-2H,(H,5,6)(H,7,8);2*4H,1H2,2-3H3;.
What are the key properties of bis(2-methylpropyl)tin;but-2-enedioic acid?
bis(2-methylpropyl)tin;but-2-enedioic acid has a molecular weight of 349.02 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl)tin;but-2-enedioic acid is sourced from PubChem (CID 173007048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).