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'}

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

lithium 2-phenylacetate
CID 19205773
benzene;1-phenylpropan-2-one
CID 21430852
CID 66648455
CID 66648455
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
dipotassium;2-benzyl-2-tert-butylpropanedioate
CID 139412006
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
(2S,3S)-2,3-dihydroxy-2,3-bis(2-phenylacetyl)butanedioic acid
CID 141194460
1,3-diphenyl(213C)propan-2-one
CID 100945080
3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
2-benzyl-3,3-dihydroxyprop-2-enamide
CID 174845714
3,3-dibromo-4-phenylbutan-2-one
CID 20690158

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).