bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene

C28H28O6 — CID 87485822

IUPACbis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene
SMILESC=C(C)C(=O)OC(=O)/C=C\C(=O)OC(=O)C(=C)C.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C12H12O6.2C8H8/c1-7(2)11(15)17-9(13)5-6-10(14)18-12(16)8(3)4;2*1-2-8-6-4-3-5-7-8/h5-6H,1,3H2,2,4H3;2*2-7H,1H2/b6-5-;;
InChIKeyMRICKRCBRCNCRZ-XNOMRPDFSA-N
MW460.53 g/mol
LogP5.49
Rot. Bonds6

About bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene

bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene (PubChem CID 87485822) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene.

Molecular Properties

Compound Namebis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene
PubChem CID87485822
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Namebis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene
SMILESC=C(C)C(=O)OC(=O)/C=C\C(=O)OC(=O)C(=C)C.C=Cc1ccccc1.C=Cc1ccccc1
InChIInChI=1S/C12H12O6.2C8H8/c1-7(2)11(15)17-9(13)5-6-10(14)18-12(16)8(3)4;2*1-2-8-6-4-3-5-7-8/h5-6H,1,3H2,2,4H3;2*2-7H,1H2/b6-5-;;
InChIKeyMRICKRCBRCNCRZ-XNOMRPDFSA-N
XLogP5.49
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene?
The IUPAC name of bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene (CID 87485822) is bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene.
What is the SMILES notation for bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene?
The canonical SMILES for bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene is C=C(C)C(=O)OC(=O)/C=C\C(=O)OC(=O)C(=C)C.C=Cc1ccccc1.C=Cc1ccccc1.
What is the InChIKey of bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene?
The InChIKey is MRICKRCBRCNCRZ-XNOMRPDFSA-N. The full InChI is InChI=1S/C12H12O6.2C8H8/c1-7(2)11(15)17-9(13)5-6-10(14)18-12(16)8(3)4;2*1-2-8-6-4-3-5-7-8/h5-6H,1,3H2,2,4H3;2*2-7H,1H2/b6-5-;;.
What are the key properties of bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene?
bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene has a molecular weight of 460.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoyl) (Z)-but-2-enedioate;styrene is sourced from PubChem (CID 87485822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).