benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate

C18H18O6 — CID 174642261

IUPACbenzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O6/c1-12(2)16(19)24-14(4)18(21)22-10-13(3)17(20)23-11-15-8-6-5-7-9-15/h5-10H,1,4,11H2,2-3H3
InChIKeyOXKPQXYWRWRTFR-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.81
Rot. Bonds7

About benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate

benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate (PubChem CID 174642261) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate
PubChem CID174642261
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namebenzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O6/c1-12(2)16(19)24-14(4)18(21)22-10-13(3)17(20)23-11-15-8-6-5-7-9-15/h5-10H,1,4,11H2,2-3H3
InChIKeyOXKPQXYWRWRTFR-UHFFFAOYSA-N
XLogP2.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 3-ethoxy-2-methylprop-2-enoate
CID 70625989
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
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
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate?
The IUPAC name of benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate (CID 174642261) is benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate.
What is the SMILES notation for benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate?
The canonical SMILES for benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate is C=C(C)C(=O)OC(=C)C(=O)OC=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate?
The InChIKey is OXKPQXYWRWRTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-12(2)16(19)24-14(4)18(21)22-10-13(3)17(20)23-11-15-8-6-5-7-9-15/h5-10H,1,4,11H2,2-3H3.
What are the key properties of benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate?
benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate has a molecular weight of 330.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)prop-2-enoyloxy]prop-2-enoate is sourced from PubChem (CID 174642261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).