tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate

C36H68O8Sn — CID 140560305

IUPACtris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)O[Sn](OC(=O)CCCCCC(C)C)(OC(=O)CCCCCC(C)C)OC(=O)CCCCCC(C)C
InChIInChI=1S/4C9H18O2.Sn/c4*1-8(2)6-4-3-5-7-9(10)11;/h4*8H,3-7H2,1-2H3,(H,10,11);/q;;;;+4/p-4
InChIKeyYXVBRPMYHKWQOT-UHFFFAOYSA-J
MW747.64 g/mol
LogP10.02
Rot. Bonds28

About tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate

tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate (PubChem CID 140560305) has the molecular formula C36H68O8Sn and a molecular weight of 747.64 g/mol. Its IUPAC name is tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate.

Molecular Properties

Compound Nametris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
PubChem CID140560305
Molecular FormulaC36H68O8Sn
Molecular Weight747.64 g/mol
Exact Mass748.39
IUPAC Nametris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
SMILESCC(C)CCCCCC(=O)O[Sn](OC(=O)CCCCCC(C)C)(OC(=O)CCCCCC(C)C)OC(=O)CCCCCC(C)C
InChIInChI=1S/4C9H18O2.Sn/c4*1-8(2)6-4-3-5-7-9(10)11;/h4*8H,3-7H2,1-2H3,(H,10,11);/q;;;;+4/p-4
InChIKeyYXVBRPMYHKWQOT-UHFFFAOYSA-J
XLogP10.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.64
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
methyl 21-methyldocosanoate
CID 14178788
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
ethyl 17-methyloctadecanoate
CID 122524767
bis(7-methyloctanoyloxy)lead
CID 140563375
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate?
The IUPAC name of tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate (CID 140560305) is tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate.
What is the SMILES notation for tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate?
The canonical SMILES for tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate is CC(C)CCCCCC(=O)O[Sn](OC(=O)CCCCCC(C)C)(OC(=O)CCCCCC(C)C)OC(=O)CCCCCC(C)C.
What is the InChIKey of tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate?
The InChIKey is YXVBRPMYHKWQOT-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H18O2.Sn/c4*1-8(2)6-4-3-5-7-9(10)11;/h4*8H,3-7H2,1-2H3,(H,10,11);/q;;;;+4/p-4.
What are the key properties of tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate?
tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate has a molecular weight of 747.64 g/mol, XLogP of 10.02, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate is sourced from PubChem (CID 140560305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).