tris(2-hydroxy-8-methylnonanoate);methyltin(3+)

C31H60O9Sn — CID 161250669

IUPACtris(2-hydroxy-8-methylnonanoate);methyltin(3+)
SMILESCC(C)CCCCCC(O)C(=O)[O-].CC(C)CCCCCC(O)C(=O)[O-].CC(C)CCCCCC(O)C(=O)[O-].C[Sn+3]
InChIInChI=1S/3C10H20O3.CH3.Sn/c3*1-8(2)6-4-3-5-7-9(11)10(12)13;;/h3*8-9,11H,3-7H2,1-2H3,(H,12,13);1H3;/q;;;;+3/p-3
InChIKeyVBFOAPAYAZUHKL-UHFFFAOYSA-K
MW695.52 g/mol
LogP2.31
Rot. Bonds21

About tris(2-hydroxy-8-methylnonanoate);methyltin(3+)

tris(2-hydroxy-8-methylnonanoate);methyltin(3+) (PubChem CID 161250669) has the molecular formula C31H60O9Sn and a molecular weight of 695.52 g/mol. Its IUPAC name is tris(2-hydroxy-8-methylnonanoate);methyltin(3+).

Molecular Properties

Compound Nametris(2-hydroxy-8-methylnonanoate);methyltin(3+)
PubChem CID161250669
Molecular FormulaC31H60O9Sn
Molecular Weight695.52 g/mol
Exact Mass696.33
IUPAC Nametris(2-hydroxy-8-methylnonanoate);methyltin(3+)
SMILESCC(C)CCCCCC(O)C(=O)[O-].CC(C)CCCCCC(O)C(=O)[O-].CC(C)CCCCCC(O)C(=O)[O-].C[Sn+3]
InChIInChI=1S/3C10H20O3.CH3.Sn/c3*1-8(2)6-4-3-5-7-9(11)10(12)13;;/h3*8-9,11H,3-7H2,1-2H3,(H,12,13);1H3;/q;;;;+3/p-3
InChIKeyVBFOAPAYAZUHKL-UHFFFAOYSA-K
XLogP2.31
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
azanium 2-hydroxydodecanoate
CID 139935066
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
strontium bis(2-hydroxytetradecanoate)
CID 19990057
2-hydroxy-17-methyloctadecanoic acid
CID 23427391
(2R)-2-hydroxyheptanoate
CID 7054559
CID 160996174
CID 160996174
magnesium bis(2-hydroxyhexanoate)
CID 139844837
bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)
CID 173116616
bismuth tris(2-(8-methylnonylsulfanyl)propanoate)
CID 159996734
bismuth tris(2-(6-methylheptylsulfanyl)propanoate)
CID 158810509

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxy-8-methylnonanoate);methyltin(3+)?
The IUPAC name of tris(2-hydroxy-8-methylnonanoate);methyltin(3+) (CID 161250669) is tris(2-hydroxy-8-methylnonanoate);methyltin(3+).
What is the SMILES notation for tris(2-hydroxy-8-methylnonanoate);methyltin(3+)?
The canonical SMILES for tris(2-hydroxy-8-methylnonanoate);methyltin(3+) is CC(C)CCCCCC(O)C(=O)[O-].CC(C)CCCCCC(O)C(=O)[O-].CC(C)CCCCCC(O)C(=O)[O-].C[Sn+3].
What is the InChIKey of tris(2-hydroxy-8-methylnonanoate);methyltin(3+)?
The InChIKey is VBFOAPAYAZUHKL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O3.CH3.Sn/c3*1-8(2)6-4-3-5-7-9(11)10(12)13;;/h3*8-9,11H,3-7H2,1-2H3,(H,12,13);1H3;/q;;;;+3/p-3.
What are the key properties of tris(2-hydroxy-8-methylnonanoate);methyltin(3+)?
tris(2-hydroxy-8-methylnonanoate);methyltin(3+) has a molecular weight of 695.52 g/mol, XLogP of 2.31, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxy-8-methylnonanoate);methyltin(3+) is sourced from PubChem (CID 161250669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).