benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C22H28O7 — CID 86655550

IUPACbenzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C7H10O3.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h3-7H,1,8H2,2H3;6H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyULRXZDOUDCZCHG-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.46
Rot. Bonds7

About benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 86655550) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID86655550
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Namebenzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C7H10O3.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h3-7H,1,8H2,2H3;6H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyULRXZDOUDCZCHG-UHFFFAOYSA-N
XLogP3.46
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 86655550) is benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)O.C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is ULRXZDOUDCZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C7H10O3.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)7(8)10-4-6-3-9-6;1-3(2)4(5)6/h3-7H,1,8H2,2H3;6H,1,3-4H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 404.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 86655550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).