benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C26H36O9 — CID 131738291

IUPACbenzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C6H10O3.C5H8O2.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3(2)4(5)6/h3-7H,1,8H2,2H3;7H,1,3-4H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyNNBKTXHLIOYPOJ-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.79
Rot. Bonds8

About benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 131738291) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID131738291
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Namebenzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C6H10O3.C5H8O2.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3(2)4(5)6/h3-7H,1,8H2,2H3;7H,1,3-4H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6)
InChIKeyNNBKTXHLIOYPOJ-UHFFFAOYSA-N
XLogP3.79
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 131738291) is benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is NNBKTXHLIOYPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C6H10O3.C5H8O2.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3(2)4(5)6/h3-7H,1,8H2,2H3;7H,1,3-4H2,2H3;1H2,2-3H3;1H2,2H3,(H,5,6).
What are the key properties of benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 492.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 131738291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).