2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)

C26H32O4Sn — CID 66672564

IUPAC2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)
SMILESCC(C)(C)[Sn+2]C(C)(C)C.O=C([O-])C(Cc1ccccc1)=C(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H16O4.2C4H9.Sn/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14;2*1-4(2)3;/h1-10H,11-12H2,(H,19,20)(H,21,22);2*1-3H3;/q;;;+2/p-2
InChIKeyOUUAWSMMZYPBNP-UHFFFAOYSA-L
MW527.25 g/mol
LogP3.40
Rot. Bonds6

About 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)

2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+) (PubChem CID 66672564) has the molecular formula C26H32O4Sn and a molecular weight of 527.25 g/mol. Its IUPAC name is 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+).

Molecular Properties

Compound Name2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)
PubChem CID66672564
Molecular FormulaC26H32O4Sn
Molecular Weight527.25 g/mol
Exact Mass528.13
IUPAC Name2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)
SMILESCC(C)(C)[Sn+2]C(C)(C)C.O=C([O-])C(Cc1ccccc1)=C(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H16O4.2C4H9.Sn/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14;2*1-4(2)3;/h1-10H,11-12H2,(H,19,20)(H,21,22);2*1-3H3;/q;;;+2/p-2
InChIKeyOUUAWSMMZYPBNP-UHFFFAOYSA-L
XLogP3.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)?
The IUPAC name of 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+) (CID 66672564) is 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+).
What is the SMILES notation for 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)?
The canonical SMILES for 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+) is CC(C)(C)[Sn+2]C(C)(C)C.O=C([O-])C(Cc1ccccc1)=C(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)?
The InChIKey is OUUAWSMMZYPBNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16O4.2C4H9.Sn/c19-17(20)15(11-13-7-3-1-4-8-13)16(18(21)22)12-14-9-5-2-6-10-14;2*1-4(2)3;/h1-10H,11-12H2,(H,19,20)(H,21,22);2*1-3H3;/q;;;+2/p-2.
What are the key properties of 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)?
2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+) has a molecular weight of 527.25 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+) is sourced from PubChem (CID 66672564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).