benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate

C19H18O6 — CID 70522984

IUPACbenzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccccc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O2.C8H6O4/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h3-7H,1,8H2,2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyFJLKRRDGLRPDAH-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.39
Rot. Bonds5

About benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate

benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate (PubChem CID 70522984) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
PubChem CID70522984
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Namebenzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccccc1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H12O2.C8H6O4/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h3-7H,1,8H2,2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyFJLKRRDGLRPDAH-UHFFFAOYSA-N
XLogP3.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139921070
[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate?
The IUPAC name of benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate (CID 70522984) is benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate?
The canonical SMILES for benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccccc1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate?
The InChIKey is FJLKRRDGLRPDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C8H6O4/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h3-7H,1,8H2,2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate?
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate has a molecular weight of 342.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate is sourced from PubChem (CID 70522984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).