bis[3-(2-ethylhexoxy)-3-oxopropyl]tin

C22H42O4Sn — CID 88790346

IUPACbis[3-(2-ethylhexoxy)-3-oxopropyl]tin
SMILESCCCCC(CC)COC(=O)CC[Sn]CCC(=O)OCC(CC)CCCC
InChIInChI=1S/2C11H21O2.Sn/c2*1-4-7-8-10(5-2)9-13-11(12)6-3;/h2*10H,3-9H2,1-2H3;
InChIKeyHIGHYOASUWWMAC-UHFFFAOYSA-N
MW489.29 g/mol
LogP5.83
Rot. Bonds18

About bis[3-(2-ethylhexoxy)-3-oxopropyl]tin

bis[3-(2-ethylhexoxy)-3-oxopropyl]tin (PubChem CID 88790346) has the molecular formula C22H42O4Sn and a molecular weight of 489.29 g/mol. Its IUPAC name is bis[3-(2-ethylhexoxy)-3-oxopropyl]tin.

Molecular Properties

Compound Namebis[3-(2-ethylhexoxy)-3-oxopropyl]tin
PubChem CID88790346
Molecular FormulaC22H42O4Sn
Molecular Weight489.29 g/mol
Exact Mass490.21
IUPAC Namebis[3-(2-ethylhexoxy)-3-oxopropyl]tin
SMILESCCCCC(CC)COC(=O)CC[Sn]CCC(=O)OCC(CC)CCCC
InChIInChI=1S/2C11H21O2.Sn/c2*1-4-7-8-10(5-2)9-13-11(12)6-3;/h2*10H,3-9H2,1-2H3;
InChIKeyHIGHYOASUWWMAC-UHFFFAOYSA-N
XLogP5.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.29
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[3-(2-ethylhexoxy)-3-oxopropyl]tin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl 4-methylpentanoate
CID 134988368
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
CID 19918707
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-ethylhexoxy)-3-oxopropyl]tin?
The IUPAC name of bis[3-(2-ethylhexoxy)-3-oxopropyl]tin (CID 88790346) is bis[3-(2-ethylhexoxy)-3-oxopropyl]tin.
What is the SMILES notation for bis[3-(2-ethylhexoxy)-3-oxopropyl]tin?
The canonical SMILES for bis[3-(2-ethylhexoxy)-3-oxopropyl]tin is CCCCC(CC)COC(=O)CC[Sn]CCC(=O)OCC(CC)CCCC.
What is the InChIKey of bis[3-(2-ethylhexoxy)-3-oxopropyl]tin?
The InChIKey is HIGHYOASUWWMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H21O2.Sn/c2*1-4-7-8-10(5-2)9-13-11(12)6-3;/h2*10H,3-9H2,1-2H3;.
What are the key properties of bis[3-(2-ethylhexoxy)-3-oxopropyl]tin?
bis[3-(2-ethylhexoxy)-3-oxopropyl]tin has a molecular weight of 489.29 g/mol, XLogP of 5.83, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-ethylhexoxy)-3-oxopropyl]tin is sourced from PubChem (CID 88790346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).