bis(6,6-dimethylheptanoate);dimethyltin(2+)

C20H40O4Sn — CID 160545189

IUPACbis(6,6-dimethylheptanoate);dimethyltin(2+)
SMILESCC(C)(C)CCCCC(=O)[O-].CC(C)(C)CCCCC(=O)[O-].C[Sn+2]C
InChIInChI=1S/2C9H18O2.2CH3.Sn/c2*1-9(2,3)7-5-4-6-8(10)11;;;/h2*4-7H2,1-3H3,(H,10,11);2*1H3;/q;;;;+2/p-2
InChIKeyQXIGCTLXUNKMIB-UHFFFAOYSA-L
MW463.25 g/mol
LogP3.47
Rot. Bonds8

About bis(6,6-dimethylheptanoate);dimethyltin(2+)

bis(6,6-dimethylheptanoate);dimethyltin(2+) (PubChem CID 160545189) has the molecular formula C20H40O4Sn and a molecular weight of 463.25 g/mol. Its IUPAC name is bis(6,6-dimethylheptanoate);dimethyltin(2+).

Molecular Properties

Compound Namebis(6,6-dimethylheptanoate);dimethyltin(2+)
PubChem CID160545189
Molecular FormulaC20H40O4Sn
Molecular Weight463.25 g/mol
Exact Mass464.19
IUPAC Namebis(6,6-dimethylheptanoate);dimethyltin(2+)
SMILESCC(C)(C)CCCCC(=O)[O-].CC(C)(C)CCCCC(=O)[O-].C[Sn+2]C
InChIInChI=1S/2C9H18O2.2CH3.Sn/c2*1-9(2,3)7-5-4-6-8(10)11;;;/h2*4-7H2,1-3H3,(H,10,11);2*1H3;/q;;;;+2/p-2
InChIKeyQXIGCTLXUNKMIB-UHFFFAOYSA-L
XLogP3.47
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822
tetrakis(7,7-dimethyloctanoate);molybdenum(4+)
CID 161322125
azanium 19,19-dimethylicosanoate
CID 141464670
CID 173015886
CID 173015886
7,7-dimethyloctanoate;niobium;borate
CID 175224154
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
calcium decanedioate
CID 11637296
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
4,4-dimethylpentanoate;manganese(2+);6-methylheptanoate
CID 23469993

Frequently Asked Questions

What is the IUPAC name of bis(6,6-dimethylheptanoate);dimethyltin(2+)?
The IUPAC name of bis(6,6-dimethylheptanoate);dimethyltin(2+) (CID 160545189) is bis(6,6-dimethylheptanoate);dimethyltin(2+).
What is the SMILES notation for bis(6,6-dimethylheptanoate);dimethyltin(2+)?
The canonical SMILES for bis(6,6-dimethylheptanoate);dimethyltin(2+) is CC(C)(C)CCCCC(=O)[O-].CC(C)(C)CCCCC(=O)[O-].C[Sn+2]C.
What is the InChIKey of bis(6,6-dimethylheptanoate);dimethyltin(2+)?
The InChIKey is QXIGCTLXUNKMIB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H18O2.2CH3.Sn/c2*1-9(2,3)7-5-4-6-8(10)11;;;/h2*4-7H2,1-3H3,(H,10,11);2*1H3;/q;;;;+2/p-2.
What are the key properties of bis(6,6-dimethylheptanoate);dimethyltin(2+)?
bis(6,6-dimethylheptanoate);dimethyltin(2+) has a molecular weight of 463.25 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6,6-dimethylheptanoate);dimethyltin(2+) is sourced from PubChem (CID 160545189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).