bis(acetyloxymethyl 2-methylprop-2-enoate);toluene

C28H36O8 — CID 158484803

IUPACbis(acetyloxymethyl 2-methylprop-2-enoate);toluene
SMILESC=C(C)C(=O)OCOC(C)=O.C=C(C)C(=O)OCOC(C)=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/2C7H10O4.2C7H8/c2*1-5(2)7(9)11-4-10-6(3)8;2*1-7-5-3-2-4-6-7/h2*1,4H2,2-3H3;2*2-6H,1H3
InChIKeyHHYSRPAKLUEHQT-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.24
Rot. Bonds6

About bis(acetyloxymethyl 2-methylprop-2-enoate);toluene

bis(acetyloxymethyl 2-methylprop-2-enoate);toluene (PubChem CID 158484803) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is bis(acetyloxymethyl 2-methylprop-2-enoate);toluene.

Molecular Properties

Compound Namebis(acetyloxymethyl 2-methylprop-2-enoate);toluene
PubChem CID158484803
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Namebis(acetyloxymethyl 2-methylprop-2-enoate);toluene
SMILESC=C(C)C(=O)OCOC(C)=O.C=C(C)C(=O)OCOC(C)=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/2C7H10O4.2C7H8/c2*1-5(2)7(9)11-4-10-6(3)8;2*1-7-5-3-2-4-6-7/h2*1,4H2,2-3H3;2*2-6H,1H3
InChIKeyHHYSRPAKLUEHQT-UHFFFAOYSA-N
XLogP5.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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(acetyloxymethyl 2-methylprop-2-enoate);toluene?
The IUPAC name of bis(acetyloxymethyl 2-methylprop-2-enoate);toluene (CID 158484803) is bis(acetyloxymethyl 2-methylprop-2-enoate);toluene.
What is the SMILES notation for bis(acetyloxymethyl 2-methylprop-2-enoate);toluene?
The canonical SMILES for bis(acetyloxymethyl 2-methylprop-2-enoate);toluene is C=C(C)C(=O)OCOC(C)=O.C=C(C)C(=O)OCOC(C)=O.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of bis(acetyloxymethyl 2-methylprop-2-enoate);toluene?
The InChIKey is HHYSRPAKLUEHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10O4.2C7H8/c2*1-5(2)7(9)11-4-10-6(3)8;2*1-7-5-3-2-4-6-7/h2*1,4H2,2-3H3;2*2-6H,1H3.
What are the key properties of bis(acetyloxymethyl 2-methylprop-2-enoate);toluene?
bis(acetyloxymethyl 2-methylprop-2-enoate);toluene has a molecular weight of 500.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetyloxymethyl 2-methylprop-2-enoate);toluene is sourced from PubChem (CID 158484803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).