3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane

C12H26O3Sn — CID 16683329

IUPAC3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane
SMILESCCCC[Sn]1(CCCC)OOC(C)(CC)O1
InChIInChI=1S/C4H9O3.2C4H9.Sn/c1-3-4(2,5)7-6;2*1-3-4-2;/h6H,3H2,1-2H3;2*1,3-4H2,2H3;/q-1;;;+2/p-1
InChIKeyIJWCBELDCCPUTA-UHFFFAOYSA-M
MW337.05 g/mol
LogP4.13
Rot. Bonds7

About 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane

3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane (PubChem CID 16683329) has the molecular formula C12H26O3Sn and a molecular weight of 337.05 g/mol. Its IUPAC name is 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane.

Molecular Properties

Compound Name3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane
PubChem CID16683329
Molecular FormulaC12H26O3Sn
Molecular Weight337.05 g/mol
Exact Mass338.09
IUPAC Name3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane
SMILESCCCC[Sn]1(CCCC)OOC(C)(CC)O1
InChIInChI=1S/C4H9O3.2C4H9.Sn/c1-3-4(2,5)7-6;2*1-3-4-2;/h6H,3H2,1-2H3;2*1,3-4H2,2H3;/q-1;;;+2/p-1
InChIKeyIJWCBELDCCPUTA-UHFFFAOYSA-M
XLogP4.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.05
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,4,4,6,6-hexabutyl-1,3,5,2,4,6-trioxatristanninane
CID 71360609
3,3,15,15-tetrabutyl-2,4,7,11,14,16,19-heptaoxa-3,15-distannaspiro[8.11]icosane
CID 16688813
2,2-dibutyl-4,7-dihydro-1,3,2-dioxastannepine
CID 16703205
(2,2-dibutyl-5-ethyl-1,3,2-dioxastanninan-5-yl)methanol
CID 59297314
3-methyl-3-propyldioxirane
CID 13451050
3-hexyl-3,6,6,9,9-pentamethyl-1,2,4,5,7,8-hexaoxonane
CID 123140797
(5R)-3,3-dibutyl-5-phenyl-1,2,4,3-trioxastannolane
CID 124629679
N-(2-bromoethyl)-N-propylbutan-1-amine
CID 80672792
17,17-dibutyl-3,5,7,9,11,13-hexamethyl-1,15-bis(prop-1-ynyl)-2,4,6,8,10,12,14,16,18,19,20,21,22-tridecaoxa-1,3,5,7,9,11,13,15-octasila-17-stannapentacyclo[9.7.1.13,9.15,15.17,13]docosane;molecular hydrogen
CID 158460487
3,3-dibutyl-6,7,8,9-tetrafluoro-2,4,3-benzodioxastannepine-1,5-dione
CID 16707069
2,2-dibutyl-1,3,2-dioxastannolane;1,1-diethoxyethane
CID 66811542
3-ethyl-3-octyldioxirane
CID 89239410

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane?
The IUPAC name of 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane (CID 16683329) is 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane.
What is the SMILES notation for 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane?
The canonical SMILES for 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane is CCCC[Sn]1(CCCC)OOC(C)(CC)O1.
What is the InChIKey of 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane?
The InChIKey is IJWCBELDCCPUTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9O3.2C4H9.Sn/c1-3-4(2,5)7-6;2*1-3-4-2;/h6H,3H2,1-2H3;2*1,3-4H2,2H3;/q-1;;;+2/p-1.
What are the key properties of 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane?
3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane has a molecular weight of 337.05 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-5-ethyl-5-methyl-1,2,4,3-trioxastannolane is sourced from PubChem (CID 16683329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).