benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

C26H36O6 — CID 70554494

IUPACbenzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C10H16O2.C5H8O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-8(2)10(11)12-9-6-4-3-5-7-9;1-4(2)5(6)7-3/h3-7H,1,8H2,2H3;9H,1,3-7H2,2H3;1H2,2-3H3
InChIKeyNYCKAIZKNBPDBI-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.48
Rot. Bonds6

About benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 70554494) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID70554494
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Namebenzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C10H16O2.C5H8O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-8(2)10(11)12-9-6-4-3-5-7-9;1-4(2)5(6)7-3/h3-7H,1,8H2,2H3;9H,1,3-7H2,2H3;1H2,2-3H3
InChIKeyNYCKAIZKNBPDBI-UHFFFAOYSA-N
XLogP5.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclopentyl acetate;methyl 2-methylprop-2-enoate
CID 174985649
cyclohexyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 174857281
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (CID 70554494) is benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is NYCKAIZKNBPDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H16O2.C5H8O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-8(2)10(11)12-9-6-4-3-5-7-9;1-4(2)5(6)7-3/h3-7H,1,8H2,2H3;9H,1,3-7H2,2H3;1H2,2-3H3.
What are the key properties of benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 70554494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).