[di(heptanoyloxy)-methylstannyl] heptanoate

C22H42O6Sn — CID 139676625

IUPAC[di(heptanoyloxy)-methylstannyl] heptanoate
SMILESCCCCCCC(=O)O[Sn](C)(OC(=O)CCCCCC)OC(=O)CCCCCC
InChIInChI=1S/3C7H14O2.CH3.Sn/c3*1-2-3-4-5-6-7(8)9;;/h3*2-6H2,1H3,(H,8,9);1H3;/q;;;;+3/p-3
InChIKeyWWUKVKDVNPMSMY-UHFFFAOYSA-K
MW521.28 g/mol
LogP6.10
Rot. Bonds18

About [di(heptanoyloxy)-methylstannyl] heptanoate

[di(heptanoyloxy)-methylstannyl] heptanoate (PubChem CID 139676625) has the molecular formula C22H42O6Sn and a molecular weight of 521.28 g/mol. Its IUPAC name is [di(heptanoyloxy)-methylstannyl] heptanoate.

Molecular Properties

Compound Name[di(heptanoyloxy)-methylstannyl] heptanoate
PubChem CID139676625
Molecular FormulaC22H42O6Sn
Molecular Weight521.28 g/mol
Exact Mass522.20
IUPAC Name[di(heptanoyloxy)-methylstannyl] heptanoate
SMILESCCCCCCC(=O)O[Sn](C)(OC(=O)CCCCCC)OC(=O)CCCCCC
InChIInChI=1S/3C7H14O2.CH3.Sn/c3*1-2-3-4-5-6-7(8)9;;/h3*2-6H2,1H3,(H,8,9);1H3;/q;;;;+3/p-3
InChIKeyWWUKVKDVNPMSMY-UHFFFAOYSA-K
XLogP6.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.28
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethylstannyl octadecanoate
CID 16685791
[diethyl(tetradecanoyloxy)stannyl] tetradecanoate
CID 140944868
tributylstannyl dodecanoate
CID 16683295
[di(dodecanoyloxy)-hexylstannyl] dodecanoate
CID 141110881
[dodecanoyloxy(dihexyl)stannyl] dodecanoate
CID 16685116
[dodecanoyloxy(didodecyl)stannyl] dodecanoate
CID 16684517
tributylstannyl octanoate
CID 16683987
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptanoyl octaneperoxoate
CID 142686679

Frequently Asked Questions

What is the IUPAC name of [di(heptanoyloxy)-methylstannyl] heptanoate?
The IUPAC name of [di(heptanoyloxy)-methylstannyl] heptanoate (CID 139676625) is [di(heptanoyloxy)-methylstannyl] heptanoate.
What is the SMILES notation for [di(heptanoyloxy)-methylstannyl] heptanoate?
The canonical SMILES for [di(heptanoyloxy)-methylstannyl] heptanoate is CCCCCCC(=O)O[Sn](C)(OC(=O)CCCCCC)OC(=O)CCCCCC.
What is the InChIKey of [di(heptanoyloxy)-methylstannyl] heptanoate?
The InChIKey is WWUKVKDVNPMSMY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H14O2.CH3.Sn/c3*1-2-3-4-5-6-7(8)9;;/h3*2-6H2,1H3,(H,8,9);1H3;/q;;;;+3/p-3.
What are the key properties of [di(heptanoyloxy)-methylstannyl] heptanoate?
[di(heptanoyloxy)-methylstannyl] heptanoate has a molecular weight of 521.28 g/mol, XLogP of 6.10, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [di(heptanoyloxy)-methylstannyl] heptanoate is sourced from PubChem (CID 139676625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).