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

C21H28O7 — CID 69230823

IUPACbenzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C6H10O3.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6/h3-7H,1,8H2,2H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyWNNSTTAVORMXEZ-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.05
Rot. Bonds7

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

benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 69230823) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebenzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID69230823
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Namebenzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O2.C6H10O3.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6/h3-7H,1,8H2,2H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
InChIKeyWNNSTTAVORMXEZ-UHFFFAOYSA-N
XLogP3.05
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 69230823) is benzyl 2-methylprop-2-enoate;2-hydroxyethyl 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;2-methylprop-2-enoic acid?
The canonical SMILES for benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.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;2-methylprop-2-enoic acid?
The InChIKey is WNNSTTAVORMXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C6H10O3.C4H6O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6/h3-7H,1,8H2,2H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
benzyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 392.45 g/mol, XLogP of 3.05, 7 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;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 69230823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).