benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C23H32O6 — CID 20574609

IUPACbenzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C8H14O2.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h3-7H,1,8H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6)
InChIKeyITAJAJNQARUNBA-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.86
Rot. Bonds5

About benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 20574609) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID20574609
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namebenzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C8H14O2.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h3-7H,1,8H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6)
InChIKeyITAJAJNQARUNBA-UHFFFAOYSA-N
XLogP4.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.86
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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Related Compounds

benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
(2-methyl-1,3-diphenylpropan-2-yl) 2-methylprop-2-enoate
CID 175308811
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
benzyl 2,2-dimethylbutanoate;benzyl 2-methylprop-2-enoate;2,2-dimethylbutanoic acid;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;phosphanide
CID 158771816
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 20574609) is benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC(C)(C)C.C=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is ITAJAJNQARUNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C8H14O2.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-3(2)4(5)6/h3-7H,1,8H2,2H3;1H2,2-5H3;1H2,2H3,(H,5,6).
What are the key properties of benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 404.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 20574609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).