benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate

C21H22O5 — CID 161249019

IUPACbenzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
SMILESC=C(C)[13C](=O)OCc1ccccc1.CC(=O)[13C](=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C10H10O3/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-8(11)10(12)13-7-9-5-3-2-4-6-9/h3-7H,1,8H2,2H3;2-6H,7H2,1H3/i11+1;10+1
InChIKeyVBADWLALYYGJQC-PQOHRRRMSA-N
MW356.39 g/mol
LogP3.62
Rot. Bonds6

About benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate

benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate (PubChem CID 161249019) has the molecular formula C21H22O5 and a molecular weight of 356.39 g/mol. Its IUPAC name is benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
PubChem CID161249019
Molecular FormulaC21H22O5
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Namebenzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
SMILESC=C(C)[13C](=O)OCc1ccccc1.CC(=O)[13C](=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C10H10O3/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-8(11)10(12)13-7-9-5-3-2-4-6-9/h3-7H,1,8H2,2H3;2-6H,7H2,1H3/i11+1;10+1
InChIKeyVBADWLALYYGJQC-PQOHRRRMSA-N
XLogP3.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-methylprop-2-enoate;prop-2-enamide
CID 174871125
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
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
[4-(benzenesulfonyl)phenyl]methyl 2-methylprop-2-enoate
CID 101049518
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
2-hydroxyethyl 2-methylprop-2-enoate;phenylmethoxymethylbenzene
CID 70268341
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate?
The IUPAC name of benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate (CID 161249019) is benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate.
What is the SMILES notation for benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate?
The canonical SMILES for benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate is C=C(C)[13C](=O)OCc1ccccc1.CC(=O)[13C](=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate?
The InChIKey is VBADWLALYYGJQC-PQOHRRRMSA-N. The full InChI is InChI=1S/C11H12O2.C10H10O3/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-8(11)10(12)13-7-9-5-3-2-4-6-9/h3-7H,1,8H2,2H3;2-6H,7H2,1H3/i11+1;10+1.
What are the key properties of benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate?
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate has a molecular weight of 356.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate is sourced from PubChem (CID 161249019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).