2-ethylhexanoate;tritert-butylstannanylium

C20H42O2Sn — CID 87140511

IUPAC2-ethylhexanoate;tritert-butylstannanylium
SMILESCC(C)(C)[Sn+](C(C)(C)C)C(C)(C)C.CCCCC(CC)C(=O)[O-]
InChIInChI=1S/C8H16O2.3C4H9.Sn/c1-3-5-6-7(4-2)8(9)10;3*1-4(2)3;/h7H,3-6H2,1-2H3,(H,9,10);3*1-3H3;/q;;;;+1/p-1
InChIKeyFECNWBFZBIEFIR-UHFFFAOYSA-M
MW433.27 g/mol
LogP5.83
Rot. Bonds5

About 2-ethylhexanoate;tritert-butylstannanylium

2-ethylhexanoate;tritert-butylstannanylium (PubChem CID 87140511) has the molecular formula C20H42O2Sn and a molecular weight of 433.27 g/mol. Its IUPAC name is 2-ethylhexanoate;tritert-butylstannanylium.

Molecular Properties

Compound Name2-ethylhexanoate;tritert-butylstannanylium
PubChem CID87140511
Molecular FormulaC20H42O2Sn
Molecular Weight433.27 g/mol
Exact Mass434.22
IUPAC Name2-ethylhexanoate;tritert-butylstannanylium
SMILESCC(C)(C)[Sn+](C(C)(C)C)C(C)(C)C.CCCCC(CC)C(=O)[O-]
InChIInChI=1S/C8H16O2.3C4H9.Sn/c1-3-5-6-7(4-2)8(9)10;3*1-4(2)3;/h7H,3-6H2,1-2H3,(H,9,10);3*1-3H3;/q;;;;+1/p-1
InChIKeyFECNWBFZBIEFIR-UHFFFAOYSA-M
XLogP5.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
gallium 2-ethylhexanoate
CID 21118224
CID 21474875
CID 21474875
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
2-ethylhexanoate;tin(2+)
CID 23616604
bis(2-ethylhexanoate);titanium(4+);dichloride
CID 173230651
chloro(dimethyl)stannanylium;2-ethylhexanoate
CID 88712033
decakis(2-ethylhexanoate);lead(2+);bis(manganese(2+));bis(nickel(2+))
CID 173457056

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoate;tritert-butylstannanylium?
The IUPAC name of 2-ethylhexanoate;tritert-butylstannanylium (CID 87140511) is 2-ethylhexanoate;tritert-butylstannanylium.
What is the SMILES notation for 2-ethylhexanoate;tritert-butylstannanylium?
The canonical SMILES for 2-ethylhexanoate;tritert-butylstannanylium is CC(C)(C)[Sn+](C(C)(C)C)C(C)(C)C.CCCCC(CC)C(=O)[O-].
What is the InChIKey of 2-ethylhexanoate;tritert-butylstannanylium?
The InChIKey is FECNWBFZBIEFIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.3C4H9.Sn/c1-3-5-6-7(4-2)8(9)10;3*1-4(2)3;/h7H,3-6H2,1-2H3,(H,9,10);3*1-3H3;/q;;;;+1/p-1.
What are the key properties of 2-ethylhexanoate;tritert-butylstannanylium?
2-ethylhexanoate;tritert-butylstannanylium has a molecular weight of 433.27 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoate;tritert-butylstannanylium is sourced from PubChem (CID 87140511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).