dioctyltin;3-ethylpentan-2-one

C23H48OSn — CID 175380783

IUPACdioctyltin;3-ethylpentan-2-one
SMILESCCC(CC)C(C)=O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/2C8H17.C7H14O.Sn/c2*1-3-5-7-8-6-4-2;1-4-7(5-2)6(3)8;/h2*1,3-8H2,2H3;7H,4-5H2,1-3H3;
InChIKeyIMWPIHKESFWKQE-UHFFFAOYSA-N
MW459.35 g/mol
LogP8.26
Rot. Bonds17

About dioctyltin;3-ethylpentan-2-one

dioctyltin;3-ethylpentan-2-one (PubChem CID 175380783) has the molecular formula C23H48OSn and a molecular weight of 459.35 g/mol. Its IUPAC name is dioctyltin;3-ethylpentan-2-one.

Molecular Properties

Compound Namedioctyltin;3-ethylpentan-2-one
PubChem CID175380783
Molecular FormulaC23H48OSn
Molecular Weight459.35 g/mol
Exact Mass460.27
IUPAC Namedioctyltin;3-ethylpentan-2-one
SMILESCCC(CC)C(C)=O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/2C8H17.C7H14O.Sn/c2*1-3-5-7-8-6-4-2;1-4-7(5-2)6(3)8;/h2*1,3-8H2,2H3;7H,4-5H2,1-3H3;
InChIKeyIMWPIHKESFWKQE-UHFFFAOYSA-N
XLogP8.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-oxobutanoic acid;dioctyltin
CID 174495753
didodecyltin;dihydrate
CID 87238842
3-pentylnonan-2-one
CID 21290467
boric acid;di(nonyl)tin
CID 174438027
3-butylundecan-2-one
CID 10922232
acetic acid;bis(dibutyltin);hydrate
CID 173025029
potassium;dibutyltin;2-ethylhexanoic acid;hydride
CID 173413923
icosyl 2-ethylbutanoate
CID 91709792
dibutyltin;tetrakis(dodecanoic acid)
CID 173333361
nonadecyl 2-ethylbutanoate
CID 91709791
7,10-diethylhexadecane-8,9-dione
CID 150805323
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844

Frequently Asked Questions

What is the IUPAC name of dioctyltin;3-ethylpentan-2-one?
The IUPAC name of dioctyltin;3-ethylpentan-2-one (CID 175380783) is dioctyltin;3-ethylpentan-2-one.
What is the SMILES notation for dioctyltin;3-ethylpentan-2-one?
The canonical SMILES for dioctyltin;3-ethylpentan-2-one is CCC(CC)C(C)=O.CCCCCCCC[Sn]CCCCCCCC.
What is the InChIKey of dioctyltin;3-ethylpentan-2-one?
The InChIKey is IMWPIHKESFWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.C7H14O.Sn/c2*1-3-5-7-8-6-4-2;1-4-7(5-2)6(3)8;/h2*1,3-8H2,2H3;7H,4-5H2,1-3H3;.
What are the key properties of dioctyltin;3-ethylpentan-2-one?
dioctyltin;3-ethylpentan-2-one has a molecular weight of 459.35 g/mol, XLogP of 8.26, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin;3-ethylpentan-2-one is sourced from PubChem (CID 175380783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).