[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate

C44H88O8Sn — CID 71441902

IUPAC[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCC(O)C(O)CCCCCCCC
InChIInChI=1S/2C18H36O4.2C4H9.Sn/c2*1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22;2*1-3-4-2;/h2*16-17,19-20H,2-15H2,1H3,(H,21,22);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyKMDVOIRZPPKBHO-UHFFFAOYSA-L
MW863.89 g/mol
LogP11.52
Rot. Bonds40

About [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate

[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate (PubChem CID 71441902) has the molecular formula C44H88O8Sn and a molecular weight of 863.89 g/mol. Its IUPAC name is [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate
PubChem CID71441902
Molecular FormulaC44H88O8Sn
Molecular Weight863.89 g/mol
Exact Mass864.55
IUPAC Name[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCC(O)C(O)CCCCCCCC
InChIInChI=1S/2C18H36O4.2C4H9.Sn/c2*1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22;2*1-3-4-2;/h2*16-17,19-20H,2-15H2,1H3,(H,21,22);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyKMDVOIRZPPKBHO-UHFFFAOYSA-L
XLogP11.52
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.89
LogP ≤ 511.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
[dibutyl-[dibutyl-[dibutyl(octanoyloxy)stannyl]oxystannyl]oxystannyl] octanoate
CID 23071227
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
[diethyl(tetradecanoyloxy)stannyl] tetradecanoate
CID 140944868
[butanoyloxy(dibutyl)stannyl] butanoate
CID 16684199
tributylstannyl dodecanoate
CID 16683295
tributylstannyl octanoate
CID 16683987
1,10,11-trihydroxynonadecan-2-one
CID 154932134
[[(9E,12E)-octadeca-9,12-dienoyl]oxy-dioctylstannyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118856673
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605

Frequently Asked Questions

What is the IUPAC name of [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate?
The IUPAC name of [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate (CID 71441902) is [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate.
What is the SMILES notation for [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate?
The canonical SMILES for [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate is CCCCCCCCC(O)C(O)CCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCC(O)C(O)CCCCCCCC.
What is the InChIKey of [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate?
The InChIKey is KMDVOIRZPPKBHO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O4.2C4H9.Sn/c2*1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22;2*1-3-4-2;/h2*16-17,19-20H,2-15H2,1H3,(H,21,22);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate?
[dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate has a molecular weight of 863.89 g/mol, XLogP of 11.52, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl(9,10-dihydroxyoctadecanoyloxy)stannyl] 9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 71441902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).