bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate

C36H54O4Sn — CID 21188288

IUPACbis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate
SMILESCCCCC(CC)C[Sn+2]CC(CC)CCCC.O=C([O-])CCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H22O4.2C8H17.Sn/c21-18(22)12-7-13-20(19(23)24,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17;2*1-4-6-7-8(3)5-2;/h1-6,8-11H,7,12-15H2,(H,21,22)(H,23,24);2*8H,3-7H2,1-2H3;/q;;;+2/p-2
InChIKeyFFJATKZNLDQDSK-UHFFFAOYSA-L
MW669.54 g/mol
LogP7.09
Rot. Bonds21

About bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate

bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate (PubChem CID 21188288) has the molecular formula C36H54O4Sn and a molecular weight of 669.54 g/mol. Its IUPAC name is bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate
PubChem CID21188288
Molecular FormulaC36H54O4Sn
Molecular Weight669.54 g/mol
Exact Mass670.30
IUPAC Namebis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate
SMILESCCCCC(CC)C[Sn+2]CC(CC)CCCC.O=C([O-])CCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H22O4.2C8H17.Sn/c21-18(22)12-7-13-20(19(23)24,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17;2*1-4-6-7-8(3)5-2;/h1-6,8-11H,7,12-15H2,(H,21,22)(H,23,24);2*8H,3-7H2,1-2H3;/q;;;+2/p-2
InChIKeyFFJATKZNLDQDSK-UHFFFAOYSA-L
XLogP7.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.54
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
CID 67739535
disodium;2,2-bis(2-ethylhexyl)decanedioate
CID 129218641
2,2-dibenzyltetradecanoic acid
CID 174897332
3-benzyl-5-ethylnonan-3-ol
CID 79007570
3-benzyl-3-decyltridecan-2-one
CID 21201320
calcium bis(14-phenyloctadecanoate)
CID 101320116
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
4-ethyl-1-phenyloctan-1-one
CID 63399594
3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid
CID 121349071
butyl 2-benzyl-2-butylhexanoate
CID 57035745
benzyl(triphenyl)phosphanium;octadecanoate
CID 22595223

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate?
The IUPAC name of bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate (CID 21188288) is bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate.
What is the SMILES notation for bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate?
The canonical SMILES for bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate is CCCCC(CC)C[Sn+2]CC(CC)CCCC.O=C([O-])CCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate?
The InChIKey is FFJATKZNLDQDSK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22O4.2C8H17.Sn/c21-18(22)12-7-13-20(19(23)24,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17;2*1-4-6-7-8(3)5-2;/h1-6,8-11H,7,12-15H2,(H,21,22)(H,23,24);2*8H,3-7H2,1-2H3;/q;;;+2/p-2.
What are the key properties of bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate?
bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate has a molecular weight of 669.54 g/mol, XLogP of 7.09, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate is sourced from PubChem (CID 21188288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).