bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate

C52H94O15Sn2 — CID 139957670

IUPACbis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate
SMILESCCCCCCCC[Sn]1(OC(=O)CC(O)(CC(CC)CCCC)C(=O)O[Sn]2(CCCCCCCC)OC(=O)CC(O)(CC(CC)CCCC)C(=O)O2)OC(=O)CC(O)(CC(CC)CCCC)C(=O)O1
InChIInChI=1S/3C12H22O5.2C8H17.2Sn/c3*1-3-5-6-9(4-2)7-12(17,11(15)16)8-10(13)14;2*1-3-5-7-8-6-4-2;;/h3*9,17H,3-8H2,1-2H3,(H,13,14)(H,15,16);2*1,3-8H2,2H3;;/q;;;;;2*+3/p-6
InChIKeyHBMDKXVBFLVRQL-UHFFFAOYSA-H
MW1196.73 g/mol
LogP11.05
Rot. Bonds37

About bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate

bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate (PubChem CID 139957670) has the molecular formula C52H94O15Sn2 and a molecular weight of 1196.73 g/mol. Its IUPAC name is bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate
PubChem CID139957670
Molecular FormulaC52H94O15Sn2
Molecular Weight1196.73 g/mol
Exact Mass1198.46
IUPAC Namebis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate
SMILESCCCCCCCC[Sn]1(OC(=O)CC(O)(CC(CC)CCCC)C(=O)O[Sn]2(CCCCCCCC)OC(=O)CC(O)(CC(CC)CCCC)C(=O)O2)OC(=O)CC(O)(CC(CC)CCCC)C(=O)O1
InChIInChI=1S/3C12H22O5.2C8H17.2Sn/c3*1-3-5-6-9(4-2)7-12(17,11(15)16)8-10(13)14;2*1-3-5-7-8-6-4-2;;/h3*9,17H,3-8H2,1-2H3,(H,13,14)(H,15,16);2*1,3-8H2,2H3;;/q;;;;;2*+3/p-6
InChIKeyHBMDKXVBFLVRQL-UHFFFAOYSA-H
XLogP11.05
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.73
LogP ≤ 511.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate with MolForge

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Related Compounds

2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
dicyclohexyl 2-ethyl-2-(2-ethylhexyl)butanedioate
CID 137405290
5,9-diethyl-7-(1-phosphanylethyl)tridecan-7-ol
CID 140650153
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
2-ethylhexyl 3-[2,4-di(heptan-3-yl)-6-oxo-5-oxaspiro[2.4]heptan-2-yl]octadecanoate
CID 59791299
tris[[4-ethyl-2,2-bis(2-ethylhexyl)octanoyl]oxy]stannyl 4-ethyl-2,2-bis(2-ethylhexyl)octanoate
CID 141476577
1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 155602600
3-ethylheptaneperoxoic acid
CID 54542102
4-ethyl-2-(2-methoxyphenyl)octan-2-ol
CID 63407220
(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium
CID 57350984
(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid
CID 160702967
ethyl 2-ethenyl-4-ethyl-2-methyloctanoate
CID 102638961

Frequently Asked Questions

What is the IUPAC name of bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate?
The IUPAC name of bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate (CID 139957670) is bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate.
What is the SMILES notation for bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate?
The canonical SMILES for bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate is CCCCCCCC[Sn]1(OC(=O)CC(O)(CC(CC)CCCC)C(=O)O[Sn]2(CCCCCCCC)OC(=O)CC(O)(CC(CC)CCCC)C(=O)O2)OC(=O)CC(O)(CC(CC)CCCC)C(=O)O1.
What is the InChIKey of bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate?
The InChIKey is HBMDKXVBFLVRQL-UHFFFAOYSA-H. The full InChI is InChI=1S/3C12H22O5.2C8H17.2Sn/c3*1-3-5-6-9(4-2)7-12(17,11(15)16)8-10(13)14;2*1-3-5-7-8-6-4-2;;/h3*9,17H,3-8H2,1-2H3,(H,13,14)(H,15,16);2*1,3-8H2,2H3;;/q;;;;;2*+3/p-6.
What are the key properties of bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate?
bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate has a molecular weight of 1196.73 g/mol, XLogP of 11.05, 37 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(2-ethylhexyl)-5-hydroxy-2-octyl-4,7-dioxo-1,3,2-dioxastannepan-2-yl] 2-(2-ethylhexyl)-2-hydroxybutanedioate is sourced from PubChem (CID 139957670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).