bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin

C28H54O4Sn — CID 141254644

IUPACbis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin
SMILESCCCCC(CCCCC(C)(C)C)C(=O)O[Sn]OC(=O)C(CCCC)CCCCC(C)(C)C
InChIInChI=1S/2C14H28O2.Sn/c2*1-5-6-9-12(13(15)16)10-7-8-11-14(2,3)4;/h2*12H,5-11H2,1-4H3,(H,15,16);/q;;+2/p-2
InChIKeyMVRZRWUCXQSQDZ-UHFFFAOYSA-L
MW573.45 g/mol
LogP8.43
Rot. Bonds18

About bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin

bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin (PubChem CID 141254644) has the molecular formula C28H54O4Sn and a molecular weight of 573.45 g/mol. Its IUPAC name is bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin.

Molecular Properties

Compound Namebis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin
PubChem CID141254644
Molecular FormulaC28H54O4Sn
Molecular Weight573.45 g/mol
Exact Mass574.30
IUPAC Namebis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin
SMILESCCCCC(CCCCC(C)(C)C)C(=O)O[Sn]OC(=O)C(CCCC)CCCCC(C)(C)C
InChIInChI=1S/2C14H28O2.Sn/c2*1-5-6-9-12(13(15)16)10-7-8-11-14(2,3)4;/h2*12H,5-11H2,1-4H3,(H,15,16);/q;;+2/p-2
InChIKeyMVRZRWUCXQSQDZ-UHFFFAOYSA-L
XLogP8.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis[(2-butyl-7,7-dimethyloctanoyl)oxy]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

CID 173066716
CID 173066716
2-ethylhexyl 2-[1-(2-ethylhexoxy)-7,7-dimethyl-1-oxooctan-2-yl]peroxy-7,7-dimethyloctanoate
CID 141390199
CID 173066597
CID 173066597
tert-butyl 2-butyloctanoate
CID 141041345
nitroso 2-octyltetradecanoate
CID 174324737
2,2,7-trimethylundecane
CID 57491501
butyl 2-butylhexanoate;stannane
CID 172996715
ethyl 2-dodecyltetradecanoate
CID 125289764
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
ethyl 2-hexyloctanoate
CID 18373010
7,7-dimethyloctanoyloxy(2-ethylhexanoyloxy)lead
CID 71300519
butyl 2-butyldocosanoate
CID 175080024

Frequently Asked Questions

What is the IUPAC name of bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin?
The IUPAC name of bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin (CID 141254644) is bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin.
What is the SMILES notation for bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin?
The canonical SMILES for bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin is CCCCC(CCCCC(C)(C)C)C(=O)O[Sn]OC(=O)C(CCCC)CCCCC(C)(C)C.
What is the InChIKey of bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin?
The InChIKey is MVRZRWUCXQSQDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H28O2.Sn/c2*1-5-6-9-12(13(15)16)10-7-8-11-14(2,3)4;/h2*12H,5-11H2,1-4H3,(H,15,16);/q;;+2/p-2.
What are the key properties of bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin?
bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin has a molecular weight of 573.45 g/mol, XLogP of 8.43, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-butyl-7,7-dimethyloctanoyl)oxy]tin is sourced from PubChem (CID 141254644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).