benzoic acid;bis(methyl 2-methylprop-2-enoate)

C17H22O6 — CID 91475407

IUPACbenzoic acid;bis(methyl 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C5H8O2/c8-7(9)6-4-2-1-3-5-6;2*1-4(2)5(6)7-3/h1-5H,(H,8,9);2*1H2,2-3H3
InChIKeyZEHOZHYFEYPPND-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.86
Rot. Bonds3

About benzoic acid;bis(methyl 2-methylprop-2-enoate)

benzoic acid;bis(methyl 2-methylprop-2-enoate) (PubChem CID 91475407) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzoic acid;bis(methyl 2-methylprop-2-enoate).

Molecular Properties

Compound Namebenzoic acid;bis(methyl 2-methylprop-2-enoate)
PubChem CID91475407
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namebenzoic acid;bis(methyl 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C5H8O2/c8-7(9)6-4-2-1-3-5-6;2*1-4(2)5(6)7-3/h1-5H,(H,8,9);2*1H2,2-3H3
InChIKeyZEHOZHYFEYPPND-UHFFFAOYSA-N
XLogP2.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzoic acid;bis(methyl 2-methylprop-2-enoate)?
The IUPAC name of benzoic acid;bis(methyl 2-methylprop-2-enoate) (CID 91475407) is benzoic acid;bis(methyl 2-methylprop-2-enoate).
What is the SMILES notation for benzoic acid;bis(methyl 2-methylprop-2-enoate)?
The canonical SMILES for benzoic acid;bis(methyl 2-methylprop-2-enoate) is C=C(C)C(=O)OC.C=C(C)C(=O)OC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis(methyl 2-methylprop-2-enoate)?
The InChIKey is ZEHOZHYFEYPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2C5H8O2/c8-7(9)6-4-2-1-3-5-6;2*1-4(2)5(6)7-3/h1-5H,(H,8,9);2*1H2,2-3H3.
What are the key properties of benzoic acid;bis(methyl 2-methylprop-2-enoate)?
benzoic acid;bis(methyl 2-methylprop-2-enoate) has a molecular weight of 322.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(methyl 2-methylprop-2-enoate) is sourced from PubChem (CID 91475407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).