benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid

C28H32O8 — CID 158940006

IUPACbenzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCc1ccccc1.C=CC(=O)O.C=CC(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C10H10O2.C4H6O2.C3H4O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-2-10(11)12-8-9-6-4-3-5-7-9;1-3(2)4(5)6;1-2-3(4)5/h3-7H,1,8H2,2H3;2-7H,1,8H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyJKCZQHCPJPAEKN-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.13
Rot. Bonds8

About benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid

benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 158940006) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID158940006
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Namebenzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCc1ccccc1.C=CC(=O)O.C=CC(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C10H10O2.C4H6O2.C3H4O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-2-10(11)12-8-9-6-4-3-5-7-9;1-3(2)4(5)6;1-2-3(4)5/h3-7H,1,8H2,2H3;2-7H,1,8H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyJKCZQHCPJPAEKN-UHFFFAOYSA-N
XLogP5.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
ethylbenzene;2-hydroxyethyl prop-2-enoate;propyl 2-methylprop-2-enoate
CID 123212080
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 158940006) is benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OCc1ccccc1.C=CC(=O)O.C=CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is JKCZQHCPJPAEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H10O2.C4H6O2.C3H4O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-2-10(11)12-8-9-6-4-3-5-7-9;1-3(2)4(5)6;1-2-3(4)5/h3-7H,1,8H2,2H3;2-7H,1,8H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid?
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 496.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 158940006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).